4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile

C23H15ClN4 — CID 4003600

IUPAC4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H15ClN4/c24-20-12-10-19(11-13-20)22-14-23(28(27-22)21-4-2-1-3-5-21)26-16-18-8-6-17(15-25)7-9-18/h1-14,16H
InChIKeyNYIHOFXKTMLLTH-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.81
Rot. Bonds4

About 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile

4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile (PubChem CID 4003600) has the molecular formula C23H15ClN4 and a molecular weight of 382.85 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile
PubChem CID4003600
Molecular FormulaC23H15ClN4
Molecular Weight382.85 g/mol
Exact Mass382.10
IUPAC Name4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H15ClN4/c24-20-12-10-19(11-13-20)22-14-23(28(27-22)21-4-2-1-3-5-21)26-16-18-8-6-17(15-25)7-9-18/h1-14,16H
InChIKeyNYIHOFXKTMLLTH-UHFFFAOYSA-N
XLogP5.81
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile
CID 66020965
[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126029930
4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile
CID 156784166
N-(1,3-diphenylpyrazol-5-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
CID 126057753
1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine
CID 94849417
1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine
CID 132814570
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole
CID 91273356
2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol
CID 4520619
4-(1-methyl-5-phenylpyrazol-3-yl)benzonitrile
CID 143438272
(E)-1-(4-chlorophenyl)-N-(1,4-diphenylpyrazol-5-yl)methanimine
CID 50929865
2-(4-chlorophenyl)sulfonyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
CID 3432264

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile (CID 4003600) is 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile is N#Cc1ccc(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile?
The InChIKey is NYIHOFXKTMLLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4/c24-20-12-10-19(11-13-20)22-14-23(28(27-22)21-4-2-1-3-5-21)26-16-18-8-6-17(15-25)7-9-18/h1-14,16H.
What are the key properties of 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile?
4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile has a molecular weight of 382.85 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 4003600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).