1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid

C6H8N2O3 — CID 18339325

IUPAC1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCCN1N=C(C(=O)O)CC1=O
InChIInChI=1S/C6H8N2O3/c1-2-8-5(9)3-4(7-8)6(10)11/h2-3H2,1H3,(H,10,11)
InChIKeyIOGMIKDINGXSRM-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.32
Rot. Bonds2

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

1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid (PubChem CID 18339325) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid
PubChem CID18339325
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCCN1N=C(C(=O)O)CC1=O
InChIInChI=1S/C6H8N2O3/c1-2-8-5(9)3-4(7-8)6(10)11/h2-3H2,1H3,(H,10,11)
InChIKeyIOGMIKDINGXSRM-UHFFFAOYSA-N
XLogP-0.32
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid (CID 18339325) is 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid is CCN1N=C(C(=O)O)CC1=O.
What is the InChIKey of 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid?
The InChIKey is IOGMIKDINGXSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-2-8-5(9)3-4(7-8)6(10)11/h2-3H2,1H3,(H,10,11).
What are the key properties of 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid?
1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 18339325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).