2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline

C22H17ClN4 — CID 4185428

IUPAC2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline
SMILESClc1ccccc1NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H17ClN4/c23-20-13-7-8-14-21(20)25-24-15-18-16-27(19-11-5-2-6-12-19)26-22(18)17-9-3-1-4-10-17/h1-16,25H
InChIKeyVDWCWBCTWWBPND-UHFFFAOYSA-N
MW372.86 g/mol
LogP5.64
Rot. Bonds5

About 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline

2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline (PubChem CID 4185428) has the molecular formula C22H17ClN4 and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline.

Molecular Properties

Compound Name2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline
PubChem CID4185428
Molecular FormulaC22H17ClN4
Molecular Weight372.86 g/mol
Exact Mass372.11
IUPAC Name2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline
SMILESClc1ccccc1NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H17ClN4/c23-20-13-7-8-14-21(20)25-24-15-18-16-27(19-11-5-2-6-12-19)26-22(18)17-9-3-1-4-10-17/h1-16,25H
InChIKeyVDWCWBCTWWBPND-UHFFFAOYSA-N
XLogP5.64
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]oxamide
CID 51061323
2,6-dichloro-N-[(E)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
CID 75362969
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridin-2-amine
CID 84931945
4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
CID 71844798
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]quinolin-2-amine
CID 5213107
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 40646787
N-[(E)-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 21236227
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 3966220
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline
CID 4605585
4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline
CID 3493540

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline?
The IUPAC name of 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline (CID 4185428) is 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline.
What is the SMILES notation for 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline?
The canonical SMILES for 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline is Clc1ccccc1NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline?
The InChIKey is VDWCWBCTWWBPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4/c23-20-13-7-8-14-21(20)25-24-15-18-16-27(19-11-5-2-6-12-19)26-22(18)17-9-3-1-4-10-17/h1-16,25H.
What are the key properties of 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline?
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline has a molecular weight of 372.86 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline is sourced from PubChem (CID 4185428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).