1-methylpyrazole-3,4-dicarboxylic acid

C6H6N2O4 — CID 12659064

IUPAC1-methylpyrazole-3,4-dicarboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)O)n1
InChIInChI=1S/C6H6N2O4/c1-8-2-3(5(9)10)4(7-8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyYWCVRVKQZHUWKX-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.18
Rot. Bonds2

About 1-methylpyrazole-3,4-dicarboxylic acid

1-methylpyrazole-3,4-dicarboxylic acid (PubChem CID 12659064) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 1-methylpyrazole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-methylpyrazole-3,4-dicarboxylic acid
PubChem CID12659064
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name1-methylpyrazole-3,4-dicarboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)O)n1
InChIInChI=1S/C6H6N2O4/c1-8-2-3(5(9)10)4(7-8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyYWCVRVKQZHUWKX-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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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrazole-3,4-dicarboxylic acid?
The IUPAC name of 1-methylpyrazole-3,4-dicarboxylic acid (CID 12659064) is 1-methylpyrazole-3,4-dicarboxylic acid.
What is the SMILES notation for 1-methylpyrazole-3,4-dicarboxylic acid?
The canonical SMILES for 1-methylpyrazole-3,4-dicarboxylic acid is Cn1cc(C(=O)O)c(C(=O)O)n1.
What is the InChIKey of 1-methylpyrazole-3,4-dicarboxylic acid?
The InChIKey is YWCVRVKQZHUWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-8-2-3(5(9)10)4(7-8)6(11)12/h2H,1H3,(H,9,10)(H,11,12).
What are the key properties of 1-methylpyrazole-3,4-dicarboxylic acid?
1-methylpyrazole-3,4-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-3,4-dicarboxylic acid is sourced from PubChem (CID 12659064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).