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

C31H25ClN4O2 — CID 51061156

IUPAC4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C31H25ClN4O2/c1-22-6-5-7-25(18-22)30-26(20-36(35-30)28-8-3-2-4-9-28)19-33-34-31(37)24-12-16-29(17-13-24)38-21-23-10-14-27(32)15-11-23/h2-20H,21H2,1H3,(H,34,37)/b33-19+
InChIKeyDVOULJIXWQQFPS-HNSNBQBZSA-N
MW521.02 g/mol
LogP6.84
Rot. Bonds8

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

4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 51061156) 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-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID51061156
Molecular FormulaC31H25ClN4O2
Molecular Weight521.02 g/mol
Exact Mass520.17
IUPAC Name4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C31H25ClN4O2/c1-22-6-5-7-25(18-22)30-26(20-36(35-30)28-8-3-2-4-9-28)19-33-34-31(37)24-12-16-29(17-13-24)38-21-23-10-14-27(32)15-11-23/h2-20H,21H2,1H3,(H,34,37)/b33-19+
InChIKeyDVOULJIXWQQFPS-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

4-methoxy-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 3532181
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 51061653
4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061895
3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6022091
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
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9071101

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 51061156) is 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is DVOULJIXWQQFPS-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H25ClN4O2/c1-22-6-5-7-25(18-22)30-26(20-36(35-30)28-8-3-2-4-9-28)19-33-34-31(37)24-12-16-29(17-13-24)38-21-23-10-14-27(32)15-11-23/h2-20H,21H2,1H3,(H,34,37)/b33-19+.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-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-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 51061156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).