2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile

C22H15N5 — CID 4111548

IUPAC2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C22H15N5/c23-11-4-12-27-16-21(13-17(14-24)15-25)22(26-27)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-10,13,16H,4,12H2
InChIKeyJDSIJPKXENYDMQ-UHFFFAOYSA-N
MW349.40 g/mol
LogP4.56
Rot. Bonds5

About 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile

2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 4111548) has the molecular formula C22H15N5 and a molecular weight of 349.40 g/mol. Its IUPAC name is 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID4111548
Molecular FormulaC22H15N5
Molecular Weight349.40 g/mol
Exact Mass349.13
IUPAC Name2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C22H15N5/c23-11-4-12-27-16-21(13-17(14-24)15-25)22(26-27)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-10,13,16H,4,12H2
InChIKeyJDSIJPKXENYDMQ-UHFFFAOYSA-N
XLogP4.56
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fezolamine
CID 54567
3-(4-Pyridin-2-yl-pyrazol-1-yl)-benzonitrile
CID 9881352
1-Benzyl-4-(3-methyl-4-phenyl-pyrazol-1-yl)-piperidine
CID 21219157
4-(4-Methylphenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152221091
1-Methyl-3-phenyl-1H-pyrazole
CID 137946
4-(1H-pyrazol-1-ylmethyl)benzonitrile
CID 8834695
4-phenyl-1-((1-phenyl-1H-pyrazol-4-yl)methyl)-1,2,3,6-tetrahydropyridine
CID 11983282
4-Phenyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
CID 44419065
3-Cyclopropyl-1-[(4-methylphenyl)methyl]pyrazole
CID 3659088
3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894324
[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 6899913
N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16190778

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile (CID 4111548) is 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile is N#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is JDSIJPKXENYDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5/c23-11-4-12-27-16-21(13-17(14-24)15-25)22(26-27)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-10,13,16H,4,12H2.
What are the key properties of 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 349.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 4111548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).