methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate

C12H12N2O3 — CID 118537997

IUPACmethyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(=O)n(C)[nH]2)cc1
InChIInChI=1S/C12H12N2O3/c1-14-11(15)7-10(13-14)8-3-5-9(6-4-8)12(16)17-2/h3-7,13H,1-2H3
InChIKeyVVQMBQIPXMVKGH-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.17
Rot. Bonds2

About methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate

methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate (PubChem CID 118537997) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate
PubChem CID118537997
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(=O)n(C)[nH]2)cc1
InChIInChI=1S/C12H12N2O3/c1-14-11(15)7-10(13-14)8-3-5-9(6-4-8)12(16)17-2/h3-7,13H,1-2H3
InChIKeyVVQMBQIPXMVKGH-UHFFFAOYSA-N
XLogP1.17
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
CID 19578500
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one
CID 84723857
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate
CID 54751202
methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate
CID 177440288
methyl 2-phenylazulene-6-carboxylate
CID 23257786

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate?
The IUPAC name of methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate (CID 118537997) is methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate.
What is the SMILES notation for methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate?
The canonical SMILES for methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate is COC(=O)c1ccc(-c2cc(=O)n(C)[nH]2)cc1.
What is the InChIKey of methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate?
The InChIKey is VVQMBQIPXMVKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-14-11(15)7-10(13-14)8-3-5-9(6-4-8)12(16)17-2/h3-7,13H,1-2H3.
What are the key properties of methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate?
methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate has a molecular weight of 232.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate is sourced from PubChem (CID 118537997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).