1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid

C10H14N2O3 — CID 71161746

IUPAC1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(=O)Cn1nc(C(C)C)cc1C(=O)O
InChIInChI=1S/C10H14N2O3/c1-6(2)8-4-9(10(14)15)12(11-8)5-7(3)13/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyZTYFFVFATAWBCS-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.29
Rot. Bonds4

About 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid

1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 71161746) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID71161746
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(=O)Cn1nc(C(C)C)cc1C(=O)O
InChIInChI=1S/C10H14N2O3/c1-6(2)8-4-9(10(14)15)12(11-8)5-7(3)13/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyZTYFFVFATAWBCS-UHFFFAOYSA-N
XLogP1.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid (CID 71161746) is 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid is CC(=O)Cn1nc(C(C)C)cc1C(=O)O.
What is the InChIKey of 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is ZTYFFVFATAWBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6(2)8-4-9(10(14)15)12(11-8)5-7(3)13/h4,6H,5H2,1-3H3,(H,14,15).
What are the key properties of 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 71161746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).