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

C8H12N2O3 — CID 61389191

IUPAC1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCCC(C)N1N=C(C(=O)O)CC1=O
InChIInChI=1S/C8H12N2O3/c1-3-5(2)10-7(11)4-6(9-10)8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyFAWXNGNPFHDALE-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.46
Rot. Bonds3

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

1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid (PubChem CID 61389191) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid
PubChem CID61389191
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCCC(C)N1N=C(C(=O)O)CC1=O
InChIInChI=1S/C8H12N2O3/c1-3-5(2)10-7(11)4-6(9-10)8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyFAWXNGNPFHDALE-UHFFFAOYSA-N
XLogP0.46
TPSA69.97 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid (CID 61389191) is 1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid is CCC(C)N1N=C(C(=O)O)CC1=O.
What is the InChIKey of 1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid?
The InChIKey is FAWXNGNPFHDALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-5(2)10-7(11)4-6(9-10)8(12)13/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid?
1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 61389191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).