2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid

C9H12N2O3 — CID 3162907

IUPAC2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid
SMILESCC(=O)c1c(C)nn(CC(=O)O)c1C
InChIInChI=1S/C9H12N2O3/c1-5-9(7(3)12)6(2)11(10-5)4-8(13)14/h4H2,1-3H3,(H,13,14)
InChIKeySOAAGCCBFNEUKR-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.79
Rot. Bonds3

About 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid (PubChem CID 3162907) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid
PubChem CID3162907
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid
SMILESCC(=O)c1c(C)nn(CC(=O)O)c1C
InChIInChI=1S/C9H12N2O3/c1-5-9(7(3)12)6(2)11(10-5)4-8(13)14/h4H2,1-3H3,(H,13,14)
InChIKeySOAAGCCBFNEUKR-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetic acid
CID 651055
1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid
CID 736514
3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoic acid
CID 1096386
3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 653648
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 3157461
1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 136903
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1133641
3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
CID 2984081
1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 16781597
4-Formyl-3,5-dimethyl-1H-pyrazole-1-propanoic acid
CID 30491485
3,5-Dimethyl-1-propyl-1H-pyrazole-4-carbaldehyde
CID 6486756
2-oxo-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
CID 7131332

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid (CID 3162907) is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid is CC(=O)c1c(C)nn(CC(=O)O)c1C.
What is the InChIKey of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid?
The InChIKey is SOAAGCCBFNEUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5-9(7(3)12)6(2)11(10-5)4-8(13)14/h4H2,1-3H3,(H,13,14).
What are the key properties of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid?
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid has a molecular weight of 196.21 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 3162907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).