2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid

C9H14N2O3 — CID 83857002

IUPAC2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid
SMILESCc1c(C(C)(C)C(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-5-6(9(2,3)8(13)14)10-11(4)7(5)12/h10H,1-4H3,(H,13,14)
InChIKeyKQVCATTWFCCHRN-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.38
Rot. Bonds2

About 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid

2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid (PubChem CID 83857002) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid
PubChem CID83857002
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid
SMILESCc1c(C(C)(C)C(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-5-6(9(2,3)8(13)14)10-11(4)7(5)12/h10H,1-4H3,(H,13,14)
InChIKeyKQVCATTWFCCHRN-UHFFFAOYSA-N
XLogP0.38
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid (CID 83857002) is 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid is Cc1c(C(C)(C)C(=O)O)[nH]n(C)c1=O.
What is the InChIKey of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid?
The InChIKey is KQVCATTWFCCHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5-6(9(2,3)8(13)14)10-11(4)7(5)12/h10H,1-4H3,(H,13,14).
What are the key properties of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid?
2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83857002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).