3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C30H23BrN4O2 — CID 6022091

IUPAC3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C30H23BrN4O2/c31-26-11-7-10-24(18-26)30(36)33-32-19-25-20-35(27-12-5-2-6-13-27)34-29(25)23-14-16-28(17-15-23)37-21-22-8-3-1-4-9-22/h1-20H,21H2,(H,33,36)/b32-19-
InChIKeyWJSHHJBMSGAKMC-MZFJOGFUSA-N
MW551.44 g/mol
LogP6.64
Rot. Bonds8

About 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6022091) has the molecular formula C30H23BrN4O2 and a molecular weight of 551.44 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
PubChem CID6022091
Molecular FormulaC30H23BrN4O2
Molecular Weight551.44 g/mol
Exact Mass550.10
IUPAC Name3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C30H23BrN4O2/c31-26-11-7-10-24(18-26)30(36)33-32-19-25-20-35(27-12-5-2-6-13-27)34-29(25)23-14-16-28(17-15-23)37-21-22-8-3-1-4-9-22/h1-20H,21H2,(H,33,36)/b32-19-
InChIKeyWJSHHJBMSGAKMC-MZFJOGFUSA-N
XLogP6.64
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.44
LogP ≤ 56.64
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

4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 3264542
4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 51061653
3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6249243
N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 4662365
N-(3-methylphenyl)-N'-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 6179064
2-(4-phenylmethoxyphenoxy)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 6309317
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 3446758
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061156
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-hydroxybenzamide
CID 1051210

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 6022091) is 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is WJSHHJBMSGAKMC-MZFJOGFUSA-N. The full InChI is InChI=1S/C30H23BrN4O2/c31-26-11-7-10-24(18-26)30(36)33-32-19-25-20-35(27-12-5-2-6-13-27)34-29(25)23-14-16-28(17-15-23)37-21-22-8-3-1-4-9-22/h1-20H,21H2,(H,33,36)/b32-19-.
What are the key properties of 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 551.44 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6022091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).