1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

C13H19F3N2O — CID 55242332

IUPAC1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CCC(C)(C)C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-8-10(11(19)13(14,15)16)9(2)18(17-8)7-6-12(3,4)5/h6-7H2,1-5H3
InChIKeyGGJOREUVNODBEM-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.68
Rot. Bonds3

About 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 55242332) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID55242332
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CCC(C)(C)C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-8-10(11(19)13(14,15)16)9(2)18(17-8)7-6-12(3,4)5/h6-7H2,1-5H3
InChIKeyGGJOREUVNODBEM-UHFFFAOYSA-N
XLogP3.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (CID 55242332) is 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is Cc1nn(CCC(C)(C)C)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is GGJOREUVNODBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-8-10(11(19)13(14,15)16)9(2)18(17-8)7-6-12(3,4)5/h6-7H2,1-5H3.
What are the key properties of 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 276.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 55242332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).