3-benzoyl-1-phenylpyrazole-4-carbonitrile

C17H11N3O — CID 851569

IUPAC3-benzoyl-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)nc1C(=O)c1ccccc1
InChIInChI=1S/C17H11N3O/c18-11-14-12-20(15-9-5-2-6-10-15)19-16(14)17(21)13-7-3-1-4-8-13/h1-10,12H
InChIKeyJGZYKDNXVAAIMB-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.97
Rot. Bonds3

About 3-benzoyl-1-phenylpyrazole-4-carbonitrile

3-benzoyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 851569) has the molecular formula C17H11N3O and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-benzoyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-benzoyl-1-phenylpyrazole-4-carbonitrile
PubChem CID851569
Molecular FormulaC17H11N3O
Molecular Weight273.30 g/mol
Exact Mass273.09
IUPAC Name3-benzoyl-1-phenylpyrazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)nc1C(=O)c1ccccc1
InChIInChI=1S/C17H11N3O/c18-11-14-12-20(15-9-5-2-6-10-15)19-16(14)17(21)13-7-3-1-4-8-13/h1-10,12H
InChIKeyJGZYKDNXVAAIMB-UHFFFAOYSA-N
XLogP2.97
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-benzoyl-1-phenylpyrazole-4-carbonitrile (CID 851569) is 3-benzoyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-benzoyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-benzoyl-1-phenylpyrazole-4-carbonitrile is N#Cc1cn(-c2ccccc2)nc1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is JGZYKDNXVAAIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O/c18-11-14-12-20(15-9-5-2-6-10-15)19-16(14)17(21)13-7-3-1-4-8-13/h1-10,12H.
What are the key properties of 3-benzoyl-1-phenylpyrazole-4-carbonitrile?
3-benzoyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 273.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 851569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).