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

C25H16N4 — CID 3727889

IUPAC2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H16N4/c26-16-19(17-27)15-23-18-29(24-9-5-2-6-10-24)28-25(23)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-15,18H
InChIKeyREXDHEWQYNQNMH-UHFFFAOYSA-N
MW372.43 g/mol
LogP5.64
Rot. Bonds4

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

2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 3727889) has the molecular formula C25H16N4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID3727889
Molecular FormulaC25H16N4
Molecular Weight372.43 g/mol
Exact Mass372.14
IUPAC Name2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H16N4/c26-16-19(17-27)15-23-18-29(24-9-5-2-6-10-24)28-25(23)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-15,18H
InChIKeyREXDHEWQYNQNMH-UHFFFAOYSA-N
XLogP5.64
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
(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
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2345559
(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 2091693
2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4709642
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135765506
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
CID 40630796

Frequently Asked Questions

What is the IUPAC name of 2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile (CID 3727889) is 2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is REXDHEWQYNQNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4/c26-16-19(17-27)15-23-18-29(24-9-5-2-6-10-24)28-25(23)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-15,18H.
What are the key properties of 2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 372.43 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 3727889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).