2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid

C6H8N2O3 — CID 60758056

IUPAC2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]n(C)c(=O)c1C(=O)O
InChIInChI=1S/C6H8N2O3/c1-3-4(6(10)11)5(9)8(2)7-3/h7H,1-2H3,(H,10,11)
InChIKeyANXJRHIDEGHDFZ-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.28
Rot. Bonds1

About 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid

2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 60758056) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID60758056
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]n(C)c(=O)c1C(=O)O
InChIInChI=1S/C6H8N2O3/c1-3-4(6(10)11)5(9)8(2)7-3/h7H,1-2H3,(H,10,11)
InChIKeyANXJRHIDEGHDFZ-UHFFFAOYSA-N
XLogP-0.28
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid (CID 60758056) is 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid is Cc1[nH]n(C)c(=O)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is ANXJRHIDEGHDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-3-4(6(10)11)5(9)8(2)7-3/h7H,1-2H3,(H,10,11).
What are the key properties of 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid?
2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 60758056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).