1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid

C13H10N2O6 — CID 84818283

IUPAC1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid
SMILESCOC(=O)c1ccccc1-n1cc(C(=O)O)c(C(=O)O)n1
InChIInChI=1S/C13H10N2O6/c1-21-13(20)7-4-2-3-5-9(7)15-6-8(11(16)17)10(14-15)12(18)19/h2-6H,1H3,(H,16,17)(H,18,19)
InChIKeyLQOYHYRYZRWIJA-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.06
Rot. Bonds4

About 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid

1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid (PubChem CID 84818283) has the molecular formula C13H10N2O6 and a molecular weight of 290.23 g/mol. Its IUPAC name is 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid
PubChem CID84818283
Molecular FormulaC13H10N2O6
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid
SMILESCOC(=O)c1ccccc1-n1cc(C(=O)O)c(C(=O)O)n1
InChIInChI=1S/C13H10N2O6/c1-21-13(20)7-4-2-3-5-9(7)15-6-8(11(16)17)10(14-15)12(18)19/h2-6H,1H3,(H,16,17)(H,18,19)
InChIKeyLQOYHYRYZRWIJA-UHFFFAOYSA-N
XLogP1.06
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365533
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
methyl 4-amino-1-(2-carbamoylphenyl)pyrazole-3-carboxylate
CID 107346310
methyl 2-(4-aminopyrazol-1-yl)benzoate
CID 131512401
5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365357
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
5-ethyl-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82361151
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
CID 64781141
CID 66717184
CID 66717184
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid?
The IUPAC name of 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid (CID 84818283) is 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid?
The canonical SMILES for 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid is COC(=O)c1ccccc1-n1cc(C(=O)O)c(C(=O)O)n1.
What is the InChIKey of 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid?
The InChIKey is LQOYHYRYZRWIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6/c1-21-13(20)7-4-2-3-5-9(7)15-6-8(11(16)17)10(14-15)12(18)19/h2-6H,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid?
1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid has a molecular weight of 290.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid is sourced from PubChem (CID 84818283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).