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

C7H10N2O3 — CID 18619797

IUPAC3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid
SMILESCC(C)n1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C7H10N2O3/c1-4(2)9-6(10)3-5(8-9)7(11)12/h3-4,8H,1-2H3,(H,11,12)
InChIKeyIXRNSYSFKPBXMO-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.46
Rot. Bonds2

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

3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid (PubChem CID 18619797) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid
PubChem CID18619797
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid
SMILESCC(C)n1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C7H10N2O3/c1-4(2)9-6(10)3-5(8-9)7(11)12/h3-4,8H,1-2H3,(H,11,12)
InChIKeyIXRNSYSFKPBXMO-UHFFFAOYSA-N
XLogP0.46
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid (CID 18619797) is 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid is CC(C)n1[nH]c(C(=O)O)cc1=O.
What is the InChIKey of 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid?
The InChIKey is IXRNSYSFKPBXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4(2)9-6(10)3-5(8-9)7(11)12/h3-4,8H,1-2H3,(H,11,12).
What are the key properties of 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid?
3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid has a molecular weight of 170.17 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 18619797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).