4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C31H25ClN4O2 — CID 51060981

IUPAC4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C31H25ClN4O2/c1-22-7-11-24(12-8-22)30-26(20-36(35-30)28-5-3-2-4-6-28)19-33-34-31(37)25-13-17-29(18-14-25)38-21-23-9-15-27(32)16-10-23/h2-20H,21H2,1H3,(H,34,37)/b33-19+
InChIKeyMXYHHLAKSRIDQQ-HNSNBQBZSA-N
MW521.02 g/mol
LogP6.84
Rot. Bonds8

About 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 51060981) has the molecular formula C31H25ClN4O2 and a molecular weight of 521.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID51060981
Molecular FormulaC31H25ClN4O2
Molecular Weight521.02 g/mol
Exact Mass520.17
IUPAC Name4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C31H25ClN4O2/c1-22-7-11-24(12-8-22)30-26(20-36(35-30)28-5-3-2-4-6-28)19-33-34-31(37)25-13-17-29(18-14-25)38-21-23-9-15-27(32)16-10-23/h2-20H,21H2,1H3,(H,34,37)/b33-19+
InChIKeyMXYHHLAKSRIDQQ-HNSNBQBZSA-N
XLogP6.84
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.02
LogP ≤ 56.84
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

N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-3-[(4-ethylphenoxy)methyl]benzohydrazide
CID 5433770
3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1217387
1-(4-Chlorophenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884918
1-[3-[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46912850
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70687976
3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70694213
(E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 155516566
1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 3821203
1-(3-Chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxaldehyde
CID 3845708
N-(4-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 2175921
3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6900956
3-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 24980940

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 51060981) is 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is MXYHHLAKSRIDQQ-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H25ClN4O2/c1-22-7-11-24(12-8-22)30-26(20-36(35-30)28-5-3-2-4-6-28)19-33-34-31(37)25-13-17-29(18-14-25)38-21-23-9-15-27(32)16-10-23/h2-20H,21H2,1H3,(H,34,37)/b33-19+.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 521.02 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 51060981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).