phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate

C18H16N2O3 — CID 134119473

IUPACphenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16N2O3/c1-13-16(18(22)23-15-11-7-4-8-12-15)17(21)20(19(13)2)14-9-5-3-6-10-14/h3-12H,1-2H3
InChIKeyCWVXWPGXRPOGSN-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.70
Rot. Bonds3

About phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate

phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate (PubChem CID 134119473) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
PubChem CID134119473
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namephenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16N2O3/c1-13-16(18(22)23-15-11-7-4-8-12-15)17(21)20(19(13)2)14-9-5-3-6-10-14/h3-12H,1-2H3
InChIKeyCWVXWPGXRPOGSN-UHFFFAOYSA-N
XLogP2.70
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 11023207
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid
CID 170985188
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
CID 175754430
CID 175754430
N-(4-bromo-3-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 59383942
ethenyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
CID 24844252
N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90033637

Frequently Asked Questions

What is the IUPAC name of phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate?
The IUPAC name of phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate (CID 134119473) is phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate.
What is the SMILES notation for phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate?
The canonical SMILES for phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate is Cc1c(C(=O)Oc2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate?
The InChIKey is CWVXWPGXRPOGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13-16(18(22)23-15-11-7-4-8-12-15)17(21)20(19(13)2)14-9-5-3-6-10-14/h3-12H,1-2H3.
What are the key properties of phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate?
phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 134119473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).