3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile

C16H12N4 — CID 99964698

IUPAC3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc(-c3ccncc3)n2)c1
InChIInChI=1S/C16H12N4/c17-11-13-2-1-3-14(10-13)12-20-9-6-16(19-20)15-4-7-18-8-5-15/h1-10H,12H2
InChIKeyVMYPUUJMRILDOT-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.87
Rot. Bonds3

About 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile

3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile (PubChem CID 99964698) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile
PubChem CID99964698
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc(-c3ccncc3)n2)c1
InChIInChI=1S/C16H12N4/c17-11-13-2-1-3-14(10-13)12-20-9-6-16(19-20)15-4-7-18-8-5-15/h1-10H,12H2
InChIKeyVMYPUUJMRILDOT-UHFFFAOYSA-N
XLogP2.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]pyridine
CID 99964690
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3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
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3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
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3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile
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3-(phosphanylmethyl)benzonitrile
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3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile
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3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 50964149
2-pyridin-4-ylpyridine-4-carbonitrile
CID 46315387
3-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
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3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561634

Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile (CID 99964698) is 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2ccc(-c3ccncc3)n2)c1.
What is the InChIKey of 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile?
The InChIKey is VMYPUUJMRILDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-11-13-2-1-3-14(10-13)12-20-9-6-16(19-20)15-4-7-18-8-5-15/h1-10H,12H2.
What are the key properties of 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile?
3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 99964698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).