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Compound Fr13951

CAT: 0931-Fr13951-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13951-02Size:2 mg
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CAS Number
647824-46-2
Bioactivity
Compound Fr13951, with CAS No. 647824-46-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13951 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
Cc1cc(C)n(n1)C(C)(C)C
Molecular Formula
C9H16N2
Molecular Weight
152.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-tert-butyl-3,5-dimethyl-1H-pyrazole
CAS Number647824-46-2
PubChem CID2776931
IUPAC Name1-tert-butyl-3,5-dimethylpyrazole
Molecular FormulaC9H16N2
Molecular Weight152.24
XLogP1.9
Topological Polar Surface Area17.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity137
SMILES
CC1=CC(=NN1C(C)(C)C)C
InChI
InChI=1S/C9H16N2/c1-7-6-8(2)11(10-7)9(3,4)5/h6H,1-5H3
InChIKey
WYVKQPSDGDWDEF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-tert-butyl-3,5-dimethyl-1H-pyrazole
CAS: 647824-46-2
CID: 2776931
Formula: C9H16N2
MW: 152.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.24
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass152.131348519
Monoisotopic Mass152.131348519
Topological Polar Surface Area17.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity137
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
Fr13991-01Compound Fr13991
Fr13958-01Compound Fr13958
Fr13956-01Compound Fr13956
Fr13151-01Compound Fr13151
Fr13651-01Compound Fr13651
Fr13251-01Compound Fr13251
Fr13941-01Compound Fr13941
Fr13950-01Compound Fr13950
Fr13591-01Compound Fr13591
Fr13051-01Compound Fr13051

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
HY-14176-01Compound E
255023-01Compound 401
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254
MBS3613444-01Compound W
MBS3613725-01Compound 3344
MBS3613756-01Compound 23

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