2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid

C9H14N2O3 — CID 83847832

IUPAC2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
SMILESCn1[nH]c(=O)cc1CC(C)(C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-9(2,8(13)14)5-6-4-7(12)10-11(6)3/h4H,5H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyDXDYFDBJUKDRSZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.37
Rot. Bonds3

About 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid

2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid (PubChem CID 83847832) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
PubChem CID83847832
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
SMILESCn1[nH]c(=O)cc1CC(C)(C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-9(2,8(13)14)5-6-4-7(12)10-11(6)3/h4H,5H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyDXDYFDBJUKDRSZ-UHFFFAOYSA-N
XLogP0.37
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid (CID 83847832) is 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid is Cn1[nH]c(=O)cc1CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid?
The InChIKey is DXDYFDBJUKDRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,8(13)14)5-6-4-7(12)10-11(6)3/h4H,5H2,1-3H3,(H,10,12)(H,13,14).
What are the key properties of 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid?
2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid is sourced from PubChem (CID 83847832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).