4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one

C9H16N2O2 — CID 115068796

IUPAC4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]cc(CCO)c1=O
InChIInChI=1S/C9H16N2O2/c1-7(2)6-11-9(13)8(3-4-12)5-10-11/h5,7,10,12H,3-4,6H2,1-2H3
InChIKeyHCKMRNUMBZDXKY-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.37
Rot. Bonds4

About 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one

4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 115068796) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID115068796
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]cc(CCO)c1=O
InChIInChI=1S/C9H16N2O2/c1-7(2)6-11-9(13)8(3-4-12)5-10-11/h5,7,10,12H,3-4,6H2,1-2H3
InChIKeyHCKMRNUMBZDXKY-UHFFFAOYSA-N
XLogP0.37
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one (CID 115068796) is 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one is CC(C)Cn1[nH]cc(CCO)c1=O.
What is the InChIKey of 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is HCKMRNUMBZDXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(2)6-11-9(13)8(3-4-12)5-10-11/h5,7,10,12H,3-4,6H2,1-2H3.
What are the key properties of 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one?
4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 184.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 115068796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).