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

C7H10N2O3 — CID 61389176

IUPAC5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid
SMILESCC(C)N1N=C(C(=O)O)CC1=O
InChIInChI=1S/C7H10N2O3/c1-4(2)9-6(10)3-5(8-9)7(11)12/h4H,3H2,1-2H3,(H,11,12)
InChIKeyACPCADMMLHPEHI-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.07
Rot. Bonds2

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

5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid (PubChem CID 61389176) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid
PubChem CID61389176
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid
SMILESCC(C)N1N=C(C(=O)O)CC1=O
InChIInChI=1S/C7H10N2O3/c1-4(2)9-6(10)3-5(8-9)7(11)12/h4H,3H2,1-2H3,(H,11,12)
InChIKeyACPCADMMLHPEHI-UHFFFAOYSA-N
XLogP0.07
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid (CID 61389176) is 5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid is CC(C)N1N=C(C(=O)O)CC1=O.
What is the InChIKey of 5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid?
The InChIKey is ACPCADMMLHPEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4(2)9-6(10)3-5(8-9)7(11)12/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of 5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid?
5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid has a molecular weight of 170.17 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 61389176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).