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

C11H20N2O — CID 105450225

IUPAC2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one
SMILESCC(C)Cc1cc(=O)[nH]n1C(C)(C)C
InChIInChI=1S/C11H20N2O/c1-8(2)6-9-7-10(14)12-13(9)11(3,4)5/h7-8H,6H2,1-5H3,(H,12,14)
InChIKeyGNABZISEWVAJSN-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.13
Rot. Bonds2

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

2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one (PubChem CID 105450225) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one
PubChem CID105450225
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one
SMILESCC(C)Cc1cc(=O)[nH]n1C(C)(C)C
InChIInChI=1S/C11H20N2O/c1-8(2)6-9-7-10(14)12-13(9)11(3,4)5/h7-8H,6H2,1-5H3,(H,12,14)
InChIKeyGNABZISEWVAJSN-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 2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one?
The IUPAC name of 2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one (CID 105450225) is 2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one is CC(C)Cc1cc(=O)[nH]n1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one?
The InChIKey is GNABZISEWVAJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-8(2)6-9-7-10(14)12-13(9)11(3,4)5/h7-8H,6H2,1-5H3,(H,12,14).
What are the key properties of 2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one?
2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-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 2-tert-butyl-3-(2-methylpropyl)-1H-pyrazol-5-one is sourced from PubChem (CID 105450225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).