3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide

C27H20N4O4 — CID 6900125

IUPAC3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C27H20N4O4/c1-34-21-13-11-18(12-14-21)25-23(16-31(30-25)20-7-3-2-4-8-20)27(33)29-28-15-19-17-35-24-10-6-5-9-22(24)26(19)32/h2-17H,1H3,(H,29,33)/b28-15+
InChIKeyRZERWTAYZMBOHZ-RWPZCVJISA-N
MW464.48 g/mol
LogP4.42
Rot. Bonds6

About 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide

3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide (PubChem CID 6900125) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
PubChem CID6900125
Molecular FormulaC27H20N4O4
Molecular Weight464.48 g/mol
Exact Mass464.15
IUPAC Name3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C27H20N4O4/c1-34-21-13-11-18(12-14-21)25-23(16-31(30-25)20-7-3-2-4-8-20)27(33)29-28-15-19-17-35-24-10-6-5-9-22(24)26(19)32/h2-17H,1H3,(H,29,33)/b28-15+
InChIKeyRZERWTAYZMBOHZ-RWPZCVJISA-N
XLogP4.42
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-fluoro-N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9236351
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
N-(4-methoxyphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]oxamide
CID 51060763
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 7976863
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 6075112
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 999899
N-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55576920
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide
CID 135794969
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 51061653

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide (CID 6900125) is 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2coc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The InChIKey is RZERWTAYZMBOHZ-RWPZCVJISA-N. The full InChI is InChI=1S/C27H20N4O4/c1-34-21-13-11-18(12-14-21)25-23(16-31(30-25)20-7-3-2-4-8-20)27(33)29-28-15-19-17-35-24-10-6-5-9-22(24)26(19)32/h2-17H,1H3,(H,29,33)/b28-15+.
What are the key properties of 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 6900125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).