3-methyl-1-phenylpyrazole-4-carbonitrile

C11H9N3 — CID 3780676

IUPAC3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)cc1C#N
InChIInChI=1S/C11H9N3/c1-9-10(7-12)8-14(13-9)11-5-3-2-4-6-11/h2-6,8H,1H3
InChIKeyAMRLEOIAAVRDSP-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.05
Rot. Bonds1

About 3-methyl-1-phenylpyrazole-4-carbonitrile

3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 3780676) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID3780676
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)cc1C#N
InChIInChI=1S/C11H9N3/c1-9-10(7-12)8-14(13-9)11-5-3-2-4-6-11/h2-6,8H,1H3
InChIKeyAMRLEOIAAVRDSP-UHFFFAOYSA-N
XLogP2.05
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-phenylpyrazole-4-carbonitrile (CID 3780676) is 3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)cc1C#N.
What is the InChIKey of 3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is AMRLEOIAAVRDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c1-9-10(7-12)8-14(13-9)11-5-3-2-4-6-11/h2-6,8H,1H3.
What are the key properties of 3-methyl-1-phenylpyrazole-4-carbonitrile?
3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 183.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 3780676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).