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Compound Fr13428

CAT: 0931-Fr13428-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13428-01Size:100 mg
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CAS Number
781-93-1
Bioactivity
Compound Fr13428, with CAS No. 781-93-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13428 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
FC(F)(F)c1cc(=O)n([nH]1)-c1ccccc1
Molecular Formula
C10H7F3N2O
Molecular Weight
228.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol
CAS Number781-93-1
PubChem CID892717
IUPAC Name2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
Molecular FormulaC10H7F3N2O
Molecular Weight228.17
XLogP2.4
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity319
SMILES
C1=CC=C(C=C1)N2C(=O)C=C(N2)C(F)(F)F
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H
InChIKey
PSQCMVQGPMFFCX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol
CAS: 781-93-1
CID: 892717
Formula: C10H7F3N2O
MW: 228.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight228.17
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass228.05104734
Monoisotopic Mass228.05104734
Topological Polar Surface Area32.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity319
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
Fr13418-01Compound Fr13418
Fr13928-01Compound Fr13928
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Fr13528-01Compound Fr13528
Fr13478-01Compound Fr13478
Fr13128-01Compound Fr13128
Fr13482-01Compound Fr13482
Fr13468-01Compound Fr13468
Fr13420-01Compound Fr13420
Fr13421-01Compound Fr13421

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ALX-550-516-M025Compound A
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HY-14176-01Compound E
255023-01Compound 401
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254
MBS3613444-01Compound W
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MBS3613756-01Compound 23

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