2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one

C25H15ClN2O4 — CID 155816792

IUPAC2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one
SMILESCC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C25H15ClN2O4/c1-14(29)23-21(13-28(27-23)17-9-7-16(26)8-10-17)24(30)20-12-19-18-5-3-2-4-15(18)6-11-22(19)32-25(20)31/h2-13H,1H3
InChIKeySBBLSZIKZXBAOY-UHFFFAOYSA-N
MW442.86 g/mol
LogP5.22
Rot. Bonds4

About 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one

2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one (PubChem CID 155816792) has the molecular formula C25H15ClN2O4 and a molecular weight of 442.86 g/mol. Its IUPAC name is 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one
PubChem CID155816792
Molecular FormulaC25H15ClN2O4
Molecular Weight442.86 g/mol
Exact Mass442.07
IUPAC Name2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one
SMILESCC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C25H15ClN2O4/c1-14(29)23-21(13-28(27-23)17-9-7-16(26)8-10-17)24(30)20-12-19-18-5-3-2-4-15(18)6-11-22(19)32-25(20)31/h2-13H,1H3
InChIKeySBBLSZIKZXBAOY-UHFFFAOYSA-N
XLogP5.22
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.86
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-(benzo[e][1]benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]ethanone
CID 11326471
1-[4-(naphthalene-1-carbonyl)-1-phenylpyrazol-3-yl]ethanone
CID 45034404
2-(3-chlorobenzoyl)benzo[f]chromen-3-one
CID 42637349
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597
3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione
CID 11306807
N-(2,5-dichlorophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3692477
2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one
CID 71770111
2-(3-iodobenzoyl)benzo[f]chromen-3-one
CID 42637353
1-(3-acetyl-1-phenylpyrazol-4-yl)propan-1-one
CID 71418103
N-ethyl-3-oxo-N-phenylbenzo[f]chromene-2-carboxamide
CID 16645676
N-(5-methyl-1,2-oxazol-3-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154798
2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]benzo[f]chromen-3-one
CID 1247136

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one (CID 155816792) is 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one is CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one?
The InChIKey is SBBLSZIKZXBAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN2O4/c1-14(29)23-21(13-28(27-23)17-9-7-16(26)8-10-17)24(30)20-12-19-18-5-3-2-4-15(18)6-11-22(19)32-25(20)31/h2-13H,1H3.
What are the key properties of 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one?
2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one has a molecular weight of 442.86 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]benzo[f]chromen-3-one is sourced from PubChem (CID 155816792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).