ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate

C13H13ClN2O3 — CID 102538236

IUPACethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2Cl)c(=O)c1C
InChIInChI=1S/C13H13ClN2O3/c1-3-19-13(18)11-8(2)12(17)16(15-11)10-7-5-4-6-9(10)14/h4-7,15H,3H2,1-2H3
InChIKeyXVEKMMNGTPKYKD-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.30
Rot. Bonds3

About ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 102538236) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID102538236
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Nameethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2Cl)c(=O)c1C
InChIInChI=1S/C13H13ClN2O3/c1-3-19-13(18)11-8(2)12(17)16(15-11)10-7-5-4-6-9(10)14/h4-7,15H,3H2,1-2H3
InChIKeyXVEKMMNGTPKYKD-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

ethyl 2-(2-chlorophenyl)-3-oxo-4-phenyl-1H-pyrazole-5-carboxylate
CID 134087044
ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 58158628
4-amino-2-(2-chlorophenyl)-5-ethyl-1H-pyrazol-3-one
CID 103995000
4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 117123339
ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate
CID 3778428
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 97182418
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
2-(2-chlorophenyl)-5-ethyl-1H-pyrazol-3-one
CID 66021073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate (CID 102538236) is ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(-c2ccccc2Cl)c(=O)c1C.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is XVEKMMNGTPKYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-3-19-13(18)11-8(2)12(17)16(15-11)10-7-5-4-6-9(10)14/h4-7,15H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-(2-chlorophenyl)-4-methyl-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-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 102538236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).