1-methylpyrazole-4-carboxylic acid

C5H6N2O2 — CID 643160

IUPAC1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)cn1
InChIInChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKeyUPPPWUOZCSMDTR-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.12
Rot. Bonds1

About 1-methylpyrazole-4-carboxylic acid

1-methylpyrazole-4-carboxylic acid (PubChem CID 643160) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methylpyrazole-4-carboxylic acid
PubChem CID643160
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)cn1
InChIInChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKeyUPPPWUOZCSMDTR-UHFFFAOYSA-N
XLogP0.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-methylpyrazole-4-carboxylic acid (CID 643160) is 1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-methylpyrazole-4-carboxylic acid?
The InChIKey is UPPPWUOZCSMDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9).
What are the key properties of 1-methylpyrazole-4-carboxylic acid?
1-methylpyrazole-4-carboxylic acid has a molecular weight of 126.11 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 643160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).