1-methylpyrazole-4,5-dicarboxylic acid

C6H6N2O4 — CID 19623309

IUPAC1-methylpyrazole-4,5-dicarboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)O
InChIInChI=1S/C6H6N2O4/c1-8-4(6(11)12)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyJOJAUJFFLWQSGY-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.18
Rot. Bonds2

About 1-methylpyrazole-4,5-dicarboxylic acid

1-methylpyrazole-4,5-dicarboxylic acid (PubChem CID 19623309) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 1-methylpyrazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-methylpyrazole-4,5-dicarboxylic acid
PubChem CID19623309
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name1-methylpyrazole-4,5-dicarboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)O
InChIInChI=1S/C6H6N2O4/c1-8-4(6(11)12)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyJOJAUJFFLWQSGY-UHFFFAOYSA-N
XLogP-0.18
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid
CID 117218926
5-(ethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623680
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494189
1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 19623708
5-(3,5-dimethylpiperidine-1-carbonyl)-1-methylpyrazole-4-carboxylic acid
CID 19623713
4-methyldecan-1-amine;1-methylpyrazole-4,5-dicarboxylic acid
CID 160906598
4-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496258
4-methoxy-1-methylpyrazole-5-carboxylic acid
CID 46398720
5-formyl-1-methylpyrazole-4-carboxylic acid
CID 82416715
4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid
CID 67041580
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrazole-4,5-dicarboxylic acid?
The IUPAC name of 1-methylpyrazole-4,5-dicarboxylic acid (CID 19623309) is 1-methylpyrazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-methylpyrazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-methylpyrazole-4,5-dicarboxylic acid is Cn1ncc(C(=O)O)c1C(=O)O.
What is the InChIKey of 1-methylpyrazole-4,5-dicarboxylic acid?
The InChIKey is JOJAUJFFLWQSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-8-4(6(11)12)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)(H,11,12).
What are the key properties of 1-methylpyrazole-4,5-dicarboxylic acid?
1-methylpyrazole-4,5-dicarboxylic acid has a molecular weight of 170.12 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrazole-4,5-dicarboxylic acid is sourced from PubChem (CID 19623309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).