3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile

C17H11N3O — CID 63990735

IUPAC3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile
SMILESN#Cc1cccc(-c2nn(-c3ccccc3)cc2C=O)c1
InChIInChI=1S/C17H11N3O/c18-10-13-5-4-6-14(9-13)17-15(12-21)11-20(19-17)16-7-2-1-3-8-16/h1-9,11-12H
InChIKeyQJJDKJVOSKCFKC-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.22
Rot. Bonds3

About 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile

3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile (PubChem CID 63990735) has the molecular formula C17H11N3O and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile
PubChem CID63990735
Molecular FormulaC17H11N3O
Molecular Weight273.30 g/mol
Exact Mass273.09
IUPAC Name3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile
SMILESN#Cc1cccc(-c2nn(-c3ccccc3)cc2C=O)c1
InChIInChI=1S/C17H11N3O/c18-10-13-5-4-6-14(9-13)17-15(12-21)11-20(19-17)16-7-2-1-3-8-16/h1-9,11-12H
InChIKeyQJJDKJVOSKCFKC-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(1-tert-butyl-4-formylpyrazol-3-yl)benzonitrile
CID 63990734
1,3-bis(3-bromophenyl)pyrazole-4-carbaldehyde
CID 43542676
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzonitrile
CID 2405412
3-(2,6-difluorophenyl)-1-phenylpyrazole-4-carbaldehyde
CID 43324252
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carbaldehyde
CID 39095577
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
3-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile
CID 83203714
3-(3-chlorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43324124
3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 152594279
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073

Frequently Asked Questions

What is the IUPAC name of 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile?
The IUPAC name of 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile (CID 63990735) is 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile.
What is the SMILES notation for 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile?
The canonical SMILES for 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile is N#Cc1cccc(-c2nn(-c3ccccc3)cc2C=O)c1.
What is the InChIKey of 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile?
The InChIKey is QJJDKJVOSKCFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O/c18-10-13-5-4-6-14(9-13)17-15(12-21)11-20(19-17)16-7-2-1-3-8-16/h1-9,11-12H.
What are the key properties of 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile?
3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile has a molecular weight of 273.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-1-phenylpyrazol-3-yl)benzonitrile is sourced from PubChem (CID 63990735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).