methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate

C13H11ClN2O3 — CID 70433022

IUPACmethyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccccc2Cl)n[nH]c1C
InChIInChI=1S/C13H11ClN2O3/c1-7-10(13(18)19-2)11(16-15-7)12(17)8-5-3-4-6-9(8)14/h3-6H,1-2H3,(H,15,16)
InChIKeyQBQGHPCUHYISQV-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.39
Rot. Bonds3

About methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate

methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 70433022) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID70433022
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Namemethyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccccc2Cl)n[nH]c1C
InChIInChI=1S/C13H11ClN2O3/c1-7-10(13(18)19-2)11(16-15-7)12(17)8-5-3-4-6-9(8)14/h3-6H,1-2H3,(H,15,16)
InChIKeyQBQGHPCUHYISQV-UHFFFAOYSA-N
XLogP2.39
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-(2-chlorobenzoyl)-6-(2-chlorophenyl)pyridine-3,4-dicarboxylate
CID 135067934
methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate
CID 2746179
methyl 2-chloro-6-prop-1-en-2-ylbenzoate
CID 129080595
(2-chlorophenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159787
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
dimethyl 3-(furan-2-carbonyl)-1H-pyrazole-4,5-dicarboxylate
CID 5256064
methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 151631715
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
(2-chlorophenyl)-(3-chloro-2-pyridinyl)methanone
CID 103443193
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate (CID 70433022) is methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate is COC(=O)c1c(C(=O)c2ccccc2Cl)n[nH]c1C.
What is the InChIKey of methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is QBQGHPCUHYISQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-7-10(13(18)19-2)11(16-15-7)12(17)8-5-3-4-6-9(8)14/h3-6H,1-2H3,(H,15,16).
What are the key properties of methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate?
methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 278.69 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 70433022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).