3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid

C9H12N2O3 — CID 82399774

IUPAC3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(=O)c1nn(C(C)C)cc1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-5(2)11-4-7(9(13)14)8(10-11)6(3)12/h4-5H,1-3H3,(H,13,14)
InChIKeyIWAODZHCCIZVJS-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.36
Rot. Bonds3

About 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid

3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 82399774) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID82399774
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(=O)c1nn(C(C)C)cc1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-5(2)11-4-7(9(13)14)8(10-11)6(3)12/h4-5H,1-3H3,(H,13,14)
InChIKeyIWAODZHCCIZVJS-UHFFFAOYSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 19619889
3-acetyl-1-ethylpyrazole-4-carboxylic acid
CID 82407978
1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 61265090
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
6-(4-fluorophenyl)-5-oxo-2-propan-2-ylpyridazine-4-carboxylic acid
CID 146405807
3-(3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 61308187
6-bromo-2-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 90424990
3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 61264329
3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 116864179
3-(5-ethylthiophen-2-yl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 61334741
ethane;4-methyl-1-propan-2-ylpyrazole-3-carboxamide
CID 144607430
3-(2,4-dimethoxyphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 61264514

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid (CID 82399774) is 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid is CC(=O)c1nn(C(C)C)cc1C(=O)O.
What is the InChIKey of 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is IWAODZHCCIZVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5(2)11-4-7(9(13)14)8(10-11)6(3)12/h4-5H,1-3H3,(H,13,14).
What are the key properties of 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid?
3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82399774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).