1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one

C11H18N2O — CID 58243892

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one
SMILESCCC(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C11H18N2O/c1-6-9(14)8-7-10(11(2,3)4)12-13(8)5/h7H,6H2,1-5H3
InChIKeyJCFWSYGLPKGLRP-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.31
Rot. Bonds2

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one

1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one (PubChem CID 58243892) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one
PubChem CID58243892
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one
SMILESCCC(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C11H18N2O/c1-6-9(14)8-7-10(11(2,3)4)12-13(8)5/h7H,6H2,1-5H3
InChIKeyJCFWSYGLPKGLRP-UHFFFAOYSA-N
XLogP2.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.31
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)propan-1-one?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one (CID 58243892) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one is CCC(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one?
The InChIKey is JCFWSYGLPKGLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-6-9(14)8-7-10(11(2,3)4)12-13(8)5/h7H,6H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one?
1-(3-tert-butyl-1-methylpyrazol-5-yl)propan-1-one has a molecular weight of 194.28 g/mol, XLogP of 2.31, 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)propan-1-one is sourced from PubChem (CID 58243892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).