1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid

C12H10N2O4 — CID 82365533

IUPAC1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)c1ccccc1-n1cc(C(=O)O)cn1
InChIInChI=1S/C12H10N2O4/c1-18-12(17)9-4-2-3-5-10(9)14-7-8(6-13-14)11(15)16/h2-7H,1H3,(H,15,16)
InChIKeyUBHKTEYEAIJLGS-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.36
Rot. Bonds3

About 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid

1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82365533) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
PubChem CID82365533
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)c1ccccc1-n1cc(C(=O)O)cn1
InChIInChI=1S/C12H10N2O4/c1-18-12(17)9-4-2-3-5-10(9)14-7-8(6-13-14)11(15)16/h2-7H,1H3,(H,15,16)
InChIKeyUBHKTEYEAIJLGS-UHFFFAOYSA-N
XLogP1.36
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-aminopyrazol-1-yl)benzoate
CID 131512401
1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid
CID 84818283
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
1-(2-cyanophenyl)pyrazole-4-carboxylic acid
CID 53415450
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
1-(2-propoxyphenyl)pyrazole-4-carboxylic acid
CID 82365555
5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365357
5-ethyl-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82361151
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid (CID 82365533) is 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid is COC(=O)c1ccccc1-n1cc(C(=O)O)cn1.
What is the InChIKey of 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is UBHKTEYEAIJLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-12(17)9-4-2-3-5-10(9)14-7-8(6-13-14)11(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid?
1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82365533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).