3,4-dimethylpyrazole-1-carboxylic acid

C6H8N2O2 — CID 21320247

IUPAC3,4-dimethylpyrazole-1-carboxylic acid
SMILESCc1cn(C(=O)O)nc1C
InChIInChI=1S/C6H8N2O2/c1-4-3-8(6(9)10)7-5(4)2/h3H,1-2H3,(H,9,10)
InChIKeyDIGOIFUBVQCQTA-UHFFFAOYSA-N
MW140.14 g/mol
LogP1.03
Rot. Bonds

About 3,4-dimethylpyrazole-1-carboxylic acid

3,4-dimethylpyrazole-1-carboxylic acid (PubChem CID 21320247) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3,4-dimethylpyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethylpyrazole-1-carboxylic acid
PubChem CID21320247
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name3,4-dimethylpyrazole-1-carboxylic acid
SMILESCc1cn(C(=O)O)nc1C
InChIInChI=1S/C6H8N2O2/c1-4-3-8(6(9)10)7-5(4)2/h3H,1-2H3,(H,9,10)
InChIKeyDIGOIFUBVQCQTA-UHFFFAOYSA-N
XLogP1.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpyrazole-1-carboxylic acid?
The IUPAC name of 3,4-dimethylpyrazole-1-carboxylic acid (CID 21320247) is 3,4-dimethylpyrazole-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethylpyrazole-1-carboxylic acid?
The canonical SMILES for 3,4-dimethylpyrazole-1-carboxylic acid is Cc1cn(C(=O)O)nc1C.
What is the InChIKey of 3,4-dimethylpyrazole-1-carboxylic acid?
The InChIKey is DIGOIFUBVQCQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-4-3-8(6(9)10)7-5(4)2/h3H,1-2H3,(H,9,10).
What are the key properties of 3,4-dimethylpyrazole-1-carboxylic acid?
3,4-dimethylpyrazole-1-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpyrazole-1-carboxylic acid is sourced from PubChem (CID 21320247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).