2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid

C8H12N2O3 — CID 117124542

IUPAC2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]n(CC)c(=O)c1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-3-5-6(8(12)13)7(11)10(4-2)9-5/h9H,3-4H2,1-2H3,(H,12,13)
InChIKeyUALCJXVCTCRHGA-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds3

About 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid

2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 117124542) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID117124542
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]n(CC)c(=O)c1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-3-5-6(8(12)13)7(11)10(4-2)9-5/h9H,3-4H2,1-2H3,(H,12,13)
InChIKeyUALCJXVCTCRHGA-UHFFFAOYSA-N
XLogP0.46
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid (CID 117124542) is 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid is CCc1[nH]n(CC)c(=O)c1C(=O)O.
What is the InChIKey of 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is UALCJXVCTCRHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-5-6(8(12)13)7(11)10(4-2)9-5/h9H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid?
2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-3-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 117124542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).