[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C24H17ClN2O3 — CID 2400676

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O3/c25-19-13-11-18(12-14-19)23(28)16-30-24(29)22-15-21(17-7-3-1-4-8-17)26-27(22)20-9-5-2-6-10-20/h1-15H,16H2
InChIKeyCBDXCLNVQAPQMX-UHFFFAOYSA-N
MW416.86 g/mol
LogP5.23
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 2400676) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID2400676
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O3/c25-19-13-11-18(12-14-19)23(28)16-30-24(29)22-15-21(17-7-3-1-4-8-17)26-27(22)20-9-5-2-6-10-20/h1-15H,16H2
InChIKeyCBDXCLNVQAPQMX-UHFFFAOYSA-N
XLogP5.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
[2-[benzyl(methyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 18273670
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503198
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211177
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211200
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(4-chlorophenyl)-1-phenylpyrazole-5-carboxamide
CID 55815124
3-(4-chlorophenyl)-1-phenyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 9115824
3-(4-chlorophenyl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-5-carboxamide
CID 46529777

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 2400676) is [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is CBDXCLNVQAPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c25-19-13-11-18(12-14-19)23(28)16-30-24(29)22-15-21(17-7-3-1-4-8-17)26-27(22)20-9-5-2-6-10-20/h1-15H,16H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 416.86 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 2400676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).