2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid

C8H12N2O3 — CID 84659502

IUPAC2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
SMILESCC(C)c1[nH]n(C)c(=O)c1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-4(2)6-5(8(12)13)7(11)10(3)9-6/h4,9H,1-3H3,(H,12,13)
InChIKeyVAPMHJFUJWRPHG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.54
Rot. Bonds2

About 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid

2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid (PubChem CID 84659502) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
PubChem CID84659502
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
SMILESCC(C)c1[nH]n(C)c(=O)c1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-4(2)6-5(8(12)13)7(11)10(3)9-6/h4,9H,1-3H3,(H,12,13)
InChIKeyVAPMHJFUJWRPHG-UHFFFAOYSA-N
XLogP0.54
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid (CID 84659502) is 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid is CC(C)c1[nH]n(C)c(=O)c1C(=O)O.
What is the InChIKey of 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The InChIKey is VAPMHJFUJWRPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4(2)6-5(8(12)13)7(11)10(3)9-6/h4,9H,1-3H3,(H,12,13).
What are the key properties of 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 84659502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).