2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C30H22ClFN4O2 — CID 51061001

IUPAC2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H22ClFN4O2/c31-24-14-10-21(11-15-24)20-38-28-9-5-4-8-27(28)30(37)34-33-18-23-19-36(26-6-2-1-3-7-26)35-29(23)22-12-16-25(32)17-13-22/h1-19H,20H2,(H,34,37)/b33-18+
InChIKeyWPZLGGORJWYUCC-DPNNOFEESA-N
MW524.98 g/mol
LogP6.67
Rot. Bonds8

About 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 51061001) has the molecular formula C30H22ClFN4O2 and a molecular weight of 524.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID51061001
Molecular FormulaC30H22ClFN4O2
Molecular Weight524.98 g/mol
Exact Mass524.14
IUPAC Name2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H22ClFN4O2/c31-24-14-10-21(11-15-24)20-38-28-9-5-4-8-27(28)30(37)34-33-18-23-19-36(26-6-2-1-3-7-26)35-29(23)22-12-16-25(32)17-13-22/h1-19H,20H2,(H,34,37)/b33-18+
InChIKeyWPZLGGORJWYUCC-DPNNOFEESA-N
XLogP6.67
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 56.67
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

3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1217387
3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
CID 6900126
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
N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide
CID 6900120
3-Chloro-N-[2-oxo-2-((2E)-2-{[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-YL]methylene}hydrazino)ethyl]benzamide
CID 9663888
2-[(4-chlorophenyl)methoxy]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 9641574
5-[5-(4-Chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-1-yl]-2-phenylmethoxy-benzoic acid
CID 155289209
phenyl 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1342150
N'-(6-chloro-2H-chromene-3-carbonyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 2809639
2-[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one
CID 24813550
2-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxychromen-4-one
CID 24813551

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 51061001) is 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is WPZLGGORJWYUCC-DPNNOFEESA-N. The full InChI is InChI=1S/C30H22ClFN4O2/c31-24-14-10-21(11-15-24)20-38-28-9-5-4-8-27(28)30(37)34-33-18-23-19-36(26-6-2-1-3-7-26)35-29(23)22-12-16-25(32)17-13-22/h1-19H,20H2,(H,34,37)/b33-18+.
What are the key properties of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 524.98 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 51061001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).