3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile

C21H17N3O — CID 47824624

IUPAC3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C21H17N3O/c1-15-21(16(2)24(23-15)19-9-4-3-5-10-19)20(25)12-11-17-7-6-8-18(13-17)14-22/h3-13H,1-2H3/b12-11+
InChIKeyJCIHSMWAOXXTBF-VAWYXSNFSA-N
MW327.39 g/mol
LogP4.26
Rot. Bonds4

About 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile

3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 47824624) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID47824624
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C21H17N3O/c1-15-21(16(2)24(23-15)19-9-4-3-5-10-19)20(25)12-11-17-7-6-8-18(13-17)14-22/h3-13H,1-2H3/b12-11+
InChIKeyJCIHSMWAOXXTBF-VAWYXSNFSA-N
XLogP4.26
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 52753952
N-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 47824633
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 47824634
methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
CID 52753953
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 52753947
5-chloro-N-(3-cyanophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26245567
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 75269388
(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 9118596
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile (CID 47824624) is 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile is Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1cccc(C#N)c1.
What is the InChIKey of 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is JCIHSMWAOXXTBF-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17N3O/c1-15-21(16(2)24(23-15)19-9-4-3-5-10-19)20(25)12-11-17-7-6-8-18(13-17)14-22/h3-13H,1-2H3/b12-11+.
What are the key properties of 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 327.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 47824624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).