5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one

C11H20N2O — CID 66020654

IUPAC5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]c(C(C)(C)C)cc1=O
InChIInChI=1S/C11H20N2O/c1-8(2)7-13-10(14)6-9(12-13)11(3,4)5/h6,8,12H,7H2,1-5H3
InChIKeyZMCVPBQYXPQHDG-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.13
Rot. Bonds2

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

5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 66020654) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID66020654
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]c(C(C)(C)C)cc1=O
InChIInChI=1S/C11H20N2O/c1-8(2)7-13-10(14)6-9(12-13)11(3,4)5/h6,8,12H,7H2,1-5H3
InChIKeyZMCVPBQYXPQHDG-UHFFFAOYSA-N
XLogP2.13
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one (CID 66020654) is 5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one is CC(C)Cn1[nH]c(C(C)(C)C)cc1=O.
What is the InChIKey of 5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is ZMCVPBQYXPQHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-8(2)7-13-10(14)6-9(12-13)11(3,4)5/h6,8,12H,7H2,1-5H3.
What are the key properties of 5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one?
5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66020654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).