ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate

C13H13ClN2O3 — CID 851391

IUPACethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(Cl)cc2C)[nH]1
InChIInChI=1S/C13H13ClN2O3/c1-3-19-13(18)10-7-12(17)16(15-10)11-5-4-9(14)6-8(11)2/h4-7,15H,3H2,1-2H3
InChIKeyJOLBQTMTELAPGF-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.30
Rot. Bonds3

About ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 851391) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID851391
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Nameethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(Cl)cc2C)[nH]1
InChIInChI=1S/C13H13ClN2O3/c1-3-19-13(18)10-7-12(17)16(15-10)11-5-4-9(14)6-8(11)2/h4-7,15H,3H2,1-2H3
InChIKeyJOLBQTMTELAPGF-UHFFFAOYSA-N
XLogP2.30
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-hydroxy-1H-pyrazole-3-carboxylate
CID 2741096
ethyl 1-(4-chlorophenyl)-5-hydroxy-4-methyl-1H-pyrazole-3-carboxylate
CID 851392
methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 2738974
Methyl 1-(2-chloro-6-methylphenyl)-4,5-dihydro-4-(hydroxyimino)-5-oxo-1H-pyrazole-3-carboxylate
CID 3738830
methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
CID 15113909
ethyl 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
CID 54316289
Ethyl 1-(5-fluoro-2-methylphenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 68745935
Ethyl 1-(3-fluoro-2-methylphenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 68747708
Ethyl 1-(2-fluoro-5-methylphenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 68748164
Ethyl 1-(2-fluoro-4-methylphenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 68748661
Ethyl 1-(3-chloro-2-fluorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 68749806
Ethyl 1-(2-fluoro-3-methylphenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 68751208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 851391) is ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(-c2ccc(Cl)cc2C)[nH]1.
What is the InChIKey of ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is JOLBQTMTELAPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-3-19-13(18)10-7-12(17)16(15-10)11-5-4-9(14)6-8(11)2/h4-7,15H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 851391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).