3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

C9H14N2O3 — CID 83856972

IUPAC3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCc1c(C(C)(C)CC(=O)O)[nH][nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-5-7(10-11-8(5)14)9(2,3)4-6(12)13/h4H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyUCGNNKJHCHYXAF-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.76
Rot. Bonds3

About 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 83856972) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID83856972
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCc1c(C(C)(C)CC(=O)O)[nH][nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-5-7(10-11-8(5)14)9(2,3)4-6(12)13/h4H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyUCGNNKJHCHYXAF-UHFFFAOYSA-N
XLogP0.76
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-YL)acetic acid
CID 2069027
3-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 82412564
2-Methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 83846164
3-(5-Oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83846165
2,2-Dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 83846895
3-Methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83846896
3-methyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83847833
3-methyl-3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83847836
2-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83856943
1-(4-Methyl-5-oxo-1,2-dihydropyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 83856946
3-Methyl-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83856950
4-Amino-2-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83856953

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 83856972) is 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is Cc1c(C(C)(C)CC(=O)O)[nH][nH]c1=O.
What is the InChIKey of 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is UCGNNKJHCHYXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5-7(10-11-8(5)14)9(2,3)4-6(12)13/h4H2,1-3H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83856972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).