1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one

C14H24N2O — CID 59634263

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one
SMILESCn1nc(C(C)(C)C)cc1CC(=O)C(C)(C)C
InChIInChI=1S/C14H24N2O/c1-13(2,3)11-8-10(16(7)15-11)9-12(17)14(4,5)6/h8H,9H2,1-7H3
InChIKeyWSOHANAOSSPZJD-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.88
Rot. Bonds2

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one (PubChem CID 59634263) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one
PubChem CID59634263
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one
SMILESCn1nc(C(C)(C)C)cc1CC(=O)C(C)(C)C
InChIInChI=1S/C14H24N2O/c1-13(2,3)11-8-10(16(7)15-11)9-12(17)14(4,5)6/h8H,9H2,1-7H3
InChIKeyWSOHANAOSSPZJD-UHFFFAOYSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one (CID 59634263) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one is Cn1nc(C(C)(C)C)cc1CC(=O)C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one?
The InChIKey is WSOHANAOSSPZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-13(2,3)11-8-10(16(7)15-11)9-12(17)14(4,5)6/h8H,9H2,1-7H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one has a molecular weight of 236.36 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 59634263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).