N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C21H15ClN4O3 — CID 44723132

IUPACN-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1cc2occ(/C=N/NC(=O)c3cc(-c4ccccc4)n[nH]3)c(=O)c2cc1Cl
InChIInChI=1S/C21H15ClN4O3/c1-12-7-19-15(8-16(12)22)20(27)14(11-29-19)10-23-26-21(28)18-9-17(24-25-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,24,25)(H,26,28)/b23-10+
InChIKeyQFNXCTVCNYJERF-AUEPDCJTSA-N
MW406.83 g/mol
LogP3.91
Rot. Bonds4

About N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 44723132) has the molecular formula C21H15ClN4O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID44723132
Molecular FormulaC21H15ClN4O3
Molecular Weight406.83 g/mol
Exact Mass406.08
IUPAC NameN-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1cc2occ(/C=N/NC(=O)c3cc(-c4ccccc4)n[nH]3)c(=O)c2cc1Cl
InChIInChI=1S/C21H15ClN4O3/c1-12-7-19-15(8-16(12)22)20(27)14(11-29-19)10-23-26-21(28)18-9-17(24-25-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,24,25)(H,26,28)/b23-10+
InChIKeyQFNXCTVCNYJERF-AUEPDCJTSA-N
XLogP3.91
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-[(2,4-dimethylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 58755391
3-(4-chlorophenyl)-N-[(2-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3595783
2-(4-fluorophenyl)-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-6-phenylpyridine-4-carboxamide
CID 44725052
2-[[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 2048561
2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
CID 6968325
N-[(2-hydroxy-4-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869653
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869873
N-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6897161
N-[(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869850
N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135446787
N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetamide
CID 44723237
N-(furan-2-ylmethylideneamino)-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 4095176

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 44723132) is N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is Cc1cc2occ(/C=N/NC(=O)c3cc(-c4ccccc4)n[nH]3)c(=O)c2cc1Cl.
What is the InChIKey of N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is QFNXCTVCNYJERF-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H15ClN4O3/c1-12-7-19-15(8-16(12)22)20(27)14(11-29-19)10-23-26-21(28)18-9-17(24-25-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,24,25)(H,26,28)/b23-10+.
What are the key properties of N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 406.83 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 44723132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).