2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid

C9H14N2O3 — CID 117124548

IUPAC2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
SMILESCCn1[nH]c(C(C)C)c(C(=O)O)c1=O
InChIInChI=1S/C9H14N2O3/c1-4-11-8(12)6(9(13)14)7(10-11)5(2)3/h5,10H,4H2,1-3H3,(H,13,14)
InChIKeyWFYLSGZXIRIUHC-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.02
Rot. Bonds3

About 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid

2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid (PubChem CID 117124548) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
PubChem CID117124548
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
SMILESCCn1[nH]c(C(C)C)c(C(=O)O)c1=O
InChIInChI=1S/C9H14N2O3/c1-4-11-8(12)6(9(13)14)7(10-11)5(2)3/h5,10H,4H2,1-3H3,(H,13,14)
InChIKeyWFYLSGZXIRIUHC-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid (CID 117124548) is 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid is CCn1[nH]c(C(C)C)c(C(=O)O)c1=O.
What is the InChIKey of 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The InChIKey is WFYLSGZXIRIUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-11-8(12)6(9(13)14)7(10-11)5(2)3/h5,10H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid?
2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 117124548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).