2-(1-phenylpyrazol-4-yl)acetonitrile

C11H9N3 — CID 4067612

IUPAC2-(1-phenylpyrazol-4-yl)acetonitrile
SMILESN#CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C11H9N3/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6H2
InChIKeyBWPUFKQLCCDCHQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.94
Rot. Bonds2

About 2-(1-phenylpyrazol-4-yl)acetonitrile

2-(1-phenylpyrazol-4-yl)acetonitrile (PubChem CID 4067612) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(1-phenylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-phenylpyrazol-4-yl)acetonitrile
PubChem CID4067612
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name2-(1-phenylpyrazol-4-yl)acetonitrile
SMILESN#CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C11H9N3/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6H2
InChIKeyBWPUFKQLCCDCHQ-UHFFFAOYSA-N
XLogP1.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-Pyrazol-1-yl)aniline
CID 594274
1-Phenyl-1H-pyrazol-4-amine
CID 121021
1-Phenyl-3-propyl-pyrazole
CID 57320331
1-Phenylpyrazole
CID 70769
4-Bromo-1-phenyl-1H-pyrazole
CID 786811
3-(4-Pyridin-2-yl-pyrazol-1-yl)-benzonitrile
CID 9881352
1-Methyl-3-phenyl-1H-pyrazole
CID 137946
1-benzyl-1H-pyrazol-4-amine
CID 206694
4-(1H-pyrazol-1-ylmethyl)aniline
CID 2764412
1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
CID 7015036
methyl((1-phenyl-1H-pyrazol-4-yl)methyl)amine
CID 7131170
4-(1H-pyrazol-1-ylmethyl)benzonitrile
CID 8834695

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(1-phenylpyrazol-4-yl)acetonitrile (CID 4067612) is 2-(1-phenylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(1-phenylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(1-phenylpyrazol-4-yl)acetonitrile is N#CCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(1-phenylpyrazol-4-yl)acetonitrile?
The InChIKey is BWPUFKQLCCDCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6H2.
What are the key properties of 2-(1-phenylpyrazol-4-yl)acetonitrile?
2-(1-phenylpyrazol-4-yl)acetonitrile has a molecular weight of 183.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 4067612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).