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

C9H14N2O3 — CID 83856990

IUPAC4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCc1c(CCCC(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-6-7(4-3-5-8(12)13)10-11(2)9(6)14/h10H,3-5H2,1-2H3,(H,12,13)
InChIKeySIWIXYQXMVNRBG-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.43
Rot. Bonds4

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

4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (PubChem CID 83856990) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
PubChem CID83856990
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCc1c(CCCC(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-6-7(4-3-5-8(12)13)10-11(2)9(6)14/h10H,3-5H2,1-2H3,(H,12,13)
InChIKeySIWIXYQXMVNRBG-UHFFFAOYSA-N
XLogP0.43
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The IUPAC name of 4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (CID 83856990) is 4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The canonical SMILES for 4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is Cc1c(CCCC(=O)O)[nH]n(C)c1=O.
What is the InChIKey of 4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The InChIKey is SIWIXYQXMVNRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6-7(4-3-5-8(12)13)10-11(2)9(6)14/h10H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is sourced from PubChem (CID 83856990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).