N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide

C27H19N3O4 — CID 2398116

IUPACN-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C27H19N3O4/c1-17(31)18-11-13-20(14-12-18)28-26(32)23-16-30(21-8-3-2-4-9-21)29-25(23)22-15-19-7-5-6-10-24(19)34-27(22)33/h2-16H,1H3,(H,28,32)
InChIKeyIMASVAWNNMPVGB-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.10
Rot. Bonds5

About N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide

N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 2398116) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID2398116
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC NameN-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C27H19N3O4/c1-17(31)18-11-13-20(14-12-18)28-26(32)23-16-30(21-8-3-2-4-9-21)29-25(23)22-15-19-7-5-6-10-24(19)34-27(22)33/h2-16H,1H3,(H,28,32)
InChIKeyIMASVAWNNMPVGB-UHFFFAOYSA-N
XLogP5.10
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 2140158
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride
CID 2951335
N,N-dimethyl-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2140151
3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate
CID 2333871
N-(4-acetylphenyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 31130909
N-(4-acetylphenyl)-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1068310
3-[4-(morpholine-4-carbonyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 1288593
N-(4-acetylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1287887
N-(4-acetylphenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1288195
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
4-[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 155815743

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide (CID 2398116) is N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide is CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is IMASVAWNNMPVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4/c1-17(31)18-11-13-20(14-12-18)28-26(32)23-16-30(21-8-3-2-4-9-21)29-25(23)22-15-19-7-5-6-10-24(19)34-27(22)33/h2-16H,1H3,(H,28,32).
What are the key properties of N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide?
N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 449.47 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2398116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).