2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

C11H20N2O — CID 66021066

IUPAC2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)(C)C)c(=O)c1C(C)C
InChIInChI=1S/C11H20N2O/c1-7(2)9-8(3)12-13(10(9)14)11(4,5)6/h7,12H,1-6H3
InChIKeyKCGVQKNJTVMMDT-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.36
Rot. Bonds1

About 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66021066) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66021066
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)(C)C)c(=O)c1C(C)C
InChIInChI=1S/C11H20N2O/c1-7(2)9-8(3)12-13(10(9)14)11(4,5)6/h7,12H,1-6H3
InChIKeyKCGVQKNJTVMMDT-UHFFFAOYSA-N
XLogP2.36
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (CID 66021066) is 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is Cc1[nH]n(C(C)(C)C)c(=O)c1C(C)C.
What is the InChIKey of 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is KCGVQKNJTVMMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-7(2)9-8(3)12-13(10(9)14)11(4,5)6/h7,12H,1-6H3.
What are the key properties of 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66021066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).