3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid

C8H10N2O4 — CID 82398485

IUPAC3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(=O)C(C)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-3(4(2)11)6-5(8(13)14)7(12)10-9-6/h3H,1-2H3,(H,13,14)(H2,9,10,12)
InChIKeyRLLGDPAQPJPPHX-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.09
Rot. Bonds3

About 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid

3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82398485) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82398485
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(=O)C(C)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-3(4(2)11)6-5(8(13)14)7(12)10-9-6/h3H,1-2H3,(H,13,14)(H2,9,10,12)
InChIKeyRLLGDPAQPJPPHX-UHFFFAOYSA-N
XLogP0.09
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid (CID 82398485) is 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid is CC(=O)C(C)c1[nH][nH]c(=O)c1C(=O)O.
What is the InChIKey of 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is RLLGDPAQPJPPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-3(4(2)11)6-5(8(13)14)7(12)10-9-6/h3H,1-2H3,(H,13,14)(H2,9,10,12).
What are the key properties of 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid?
3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(3-oxobutan-2-yl)-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82398485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).