4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline

C21H14BrCl2N5 — CID 71844798

IUPAC4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
SMILESClc1cc(Br)cc(Cl)c1NN=Cc1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C21H14BrCl2N5/c22-16-10-18(23)21(19(24)11-16)27-26-12-15-13-29(17-4-2-1-3-5-17)28-20(15)14-6-8-25-9-7-14/h1-13,27H
InChIKeyZANJGCOQRVEYNU-UHFFFAOYSA-N
MW487.19 g/mol
LogP6.45
Rot. Bonds5

About 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline

4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline (PubChem CID 71844798) has the molecular formula C21H14BrCl2N5 and a molecular weight of 487.19 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
PubChem CID71844798
Molecular FormulaC21H14BrCl2N5
Molecular Weight487.19 g/mol
Exact Mass484.98
IUPAC Name4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
SMILESClc1cc(Br)cc(Cl)c1NN=Cc1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C21H14BrCl2N5/c22-16-10-18(23)21(19(24)11-16)27-26-12-15-13-29(17-4-2-1-3-5-17)28-20(15)14-6-8-25-9-7-14/h1-13,27H
InChIKeyZANJGCOQRVEYNU-UHFFFAOYSA-N
XLogP6.45
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.19
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,6-dichloro-N-[(E)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
CID 75362969
4,6-dimethyl-N-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 8971405
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]aniline
CID 4185428
2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline
CID 4555305
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]pyridin-2-amine
CID 84931945
N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 9015279
N-methyl-N-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
CID 9023555
(NZ)-N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5399521
4-(4-bromo-1-phenylpyrazol-3-yl)pyridine
CID 67295632
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8978837
N-(4-bromophenyl)-N'-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 6014809

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline?
The IUPAC name of 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline (CID 71844798) is 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline is Clc1cc(Br)cc(Cl)c1NN=Cc1cn(-c2ccccc2)nc1-c1ccncc1.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline?
The InChIKey is ZANJGCOQRVEYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl2N5/c22-16-10-18(23)21(19(24)11-16)27-26-12-15-13-29(17-4-2-1-3-5-17)28-20(15)14-6-8-25-9-7-14/h1-13,27H.
What are the key properties of 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline?
4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline has a molecular weight of 487.19 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline is sourced from PubChem (CID 71844798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).