methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate

C12H12N2O3 — CID 66490214

IUPACmethyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c[nH]n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C12H12N2O3/c1-8-4-3-5-9(6-8)14-11(15)10(7-13-14)12(16)17-2/h3-7,13H,1-2H3
InChIKeyYQHGIZVRTMLBLG-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.26
Rot. Bonds2

About methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate

methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 66490214) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID66490214
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c[nH]n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C12H12N2O3/c1-8-4-3-5-9(6-8)14-11(15)10(7-13-14)12(16)17-2/h3-7,13H,1-2H3
InChIKeyYQHGIZVRTMLBLG-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-1-(3-methylphenyl)-2-oxopyridine-3-carboxylate
CID 165416841
methyl 5-(3-methoxyphenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495889
methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
CID 51263564
methyl 5-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495916
methyl 5-methyl-1-(3-methylphenyl)-2-piperidin-1-ylpyrrole-3-carboxylate
CID 155681256
methyl 5-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495853
methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
CID 177224142
4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one
CID 83888721
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
methyl 5-(4-acetamidophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495921
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2960914
methyl 5-(2-fluorophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495772

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate (CID 66490214) is methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate is COC(=O)c1c[nH]n(-c2cccc(C)c2)c1=O.
What is the InChIKey of methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is YQHGIZVRTMLBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-4-3-5-9(6-8)14-11(15)10(7-13-14)12(16)17-2/h3-7,13H,1-2H3.
What are the key properties of methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 66490214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).