2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one

C10H16N2O2 — CID 83879900

IUPAC2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one
SMILESCC(=O)Cc1cc(=O)n(CC(C)C)[nH]1
InChIInChI=1S/C10H16N2O2/c1-7(2)6-12-10(14)5-9(11-12)4-8(3)13/h5,7,11H,4,6H2,1-3H3
InChIKeyKIMZDHAYAGKJJU-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.96
Rot. Bonds4

About 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one

2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one (PubChem CID 83879900) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one
PubChem CID83879900
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one
SMILESCC(=O)Cc1cc(=O)n(CC(C)C)[nH]1
InChIInChI=1S/C10H16N2O2/c1-7(2)6-12-10(14)5-9(11-12)4-8(3)13/h5,7,11H,4,6H2,1-3H3
InChIKeyKIMZDHAYAGKJJU-UHFFFAOYSA-N
XLogP0.96
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one (CID 83879900) is 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one is CC(=O)Cc1cc(=O)n(CC(C)C)[nH]1.
What is the InChIKey of 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one?
The InChIKey is KIMZDHAYAGKJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7(2)6-12-10(14)5-9(11-12)4-8(3)13/h5,7,11H,4,6H2,1-3H3.
What are the key properties of 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one?
2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one has a molecular weight of 196.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-(2-oxopropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 83879900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).