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4-Pyrazol-1-yl-benzonitrile

CAT: 0013-GTR19252057-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19252057-01Size:1 g
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Description
4-Pyrazol-1-yl-benzonitrile
CAS Number
25699-83-6
Purity
98.43% (May vary between batches)
Smiles
N#CC1=CC=C (C=C1) N1C=CC=N1
Molecular Formula
C10H7N3
Molecular Weight
169.19
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(1-Pyrazolyl)benzonitrile
CAS Number25699-83-6
PubChem CID12079629
IUPAC Name4-pyrazol-1-ylbenzonitrile
Molecular FormulaC10H7N3
Molecular Weight169.18
XLogP1.9
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity209
SMILES
C1=CN(N=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C10H7N3/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H
InChIKey
SLPWCEHHSRUSKN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(1-Pyrazolyl)benzonitrile
CAS: 25699-83-6
CID: 12079629
Formula: C10H7N3
MW: 169.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight169.18
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass169.063997236
Monoisotopic Mass169.063997236
Topological Polar Surface Area41.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity209
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

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