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Compound Fr12470

CAT: 0931-Fr12470-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12470-02Size:2 mg
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CAS Number
179057-34-2
Bioactivity
Compound Fr12470, with CAS No. 179057-34-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12470 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
N#CC1=CC=C(CN2C=CC=N2)C=C1
Molecular Formula
C11H9N3
Molecular Weight
183.2093
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(1H-pyrazol-1-ylmethyl)benzonitrile
CAS Number179057-34-2
PubChem CID8834695
IUPAC Name4-(pyrazol-1-ylmethyl)benzonitrile
Molecular FormulaC11H9N3
Molecular Weight183.21
XLogP1.5
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity222
SMILES
C1=CN(N=C1)CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H9N3/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14/h1-7H,9H2
InChIKey
FPZADNOIMZEBTC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(1H-pyrazol-1-ylmethyl)benzonitrile
CAS: 179057-34-2
CID: 8834695
Formula: C11H9N3
MW: 183.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.21
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass183.079647300
Monoisotopic Mass183.079647300
Topological Polar Surface Area41.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity222
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
Fr12450-01Compound Fr12450
Fr12870-01Compound Fr12870
Fr12460-01Compound Fr12460
Fr12740-01Compound Fr12740
Fr12478-01Compound Fr12478
Fr12440-01Compound Fr12440
Fr13470-01Compound Fr13470
Fr12430-01Compound Fr12430
Fr12970-01Compound Fr12970
Fr12670-01Compound Fr12670

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CatalogName
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HY-U00358Compound 2
HY-14176-01Compound E
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