3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

C31H26N4O2 — CID 3578463

IUPAC3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26N4O2/c1-22(24-15-17-26(18-16-24)25-11-6-3-7-12-25)32-35-31(36)30-20-29(33-34-30)27-13-8-14-28(19-27)37-21-23-9-4-2-5-10-23/h2-20H,21H2,1H3,(H,33,34)(H,35,36)
InChIKeyUBBKTKHSSDFRFU-UHFFFAOYSA-N
MW486.58 g/mol
LogP6.48
Rot. Bonds8

About 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 3578463) has the molecular formula C31H26N4O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID3578463
Molecular FormulaC31H26N4O2
Molecular Weight486.58 g/mol
Exact Mass486.21
IUPAC Name3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26N4O2/c1-22(24-15-17-26(18-16-24)25-11-6-3-7-12-25)32-35-31(36)30-20-29(33-34-30)27-13-8-14-28(19-27)37-21-23-9-4-2-5-10-23/h2-20H,21H2,1H3,(H,33,34)(H,35,36)
InChIKeyUBBKTKHSSDFRFU-UHFFFAOYSA-N
XLogP6.48
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethoxyphenyl)-N-[1-(4-fluorophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 5081430
3-(4-ethylphenyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6044027
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 6005267
3-(3-nitrophenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3778659
3-(3,4-dimethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3944930
3-(4-ethoxyphenyl)-N-(1-phenylethylideneamino)-1H-pyrazole-5-carboxamide
CID 687657
3-(3-ethoxyphenyl)-N-[(E)-1-(furan-2-yl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 5399799
N-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888739
N-[(E)-(4-ethylphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889101
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105906

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (CID 3578463) is 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is CC(=NNC(=O)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is UBBKTKHSSDFRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2/c1-22(24-15-17-26(18-16-24)25-11-6-3-7-12-25)32-35-31(36)30-20-29(33-34-30)27-13-8-14-28(19-27)37-21-23-9-4-2-5-10-23/h2-20H,21H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3578463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).