2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one

C10H18N2O2 — CID 115068797

IUPAC2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)Cn1[nH]cc(CCO)c1=O
InChIInChI=1S/C10H18N2O2/c1-10(2,3)7-12-9(14)8(4-5-13)6-11-12/h6,11,13H,4-5,7H2,1-3H3
InChIKeyUZRPWHSAQZYKGA-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.76
Rot. Bonds3

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

2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one (PubChem CID 115068797) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
PubChem CID115068797
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)Cn1[nH]cc(CCO)c1=O
InChIInChI=1S/C10H18N2O2/c1-10(2,3)7-12-9(14)8(4-5-13)6-11-12/h6,11,13H,4-5,7H2,1-3H3
InChIKeyUZRPWHSAQZYKGA-UHFFFAOYSA-N
XLogP0.76
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one (CID 115068797) is 2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one is CC(C)(C)Cn1[nH]cc(CCO)c1=O.
What is the InChIKey of 2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
The InChIKey is UZRPWHSAQZYKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)7-12-9(14)8(4-5-13)6-11-12/h6,11,13H,4-5,7H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one has a molecular weight of 198.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 115068797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).