[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone

C13H17BrF3N3O — CID 19575580

IUPAC[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCC1CCCC(C)N1C(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H17BrF3N3O/c1-7-5-4-6-8(2)20(7)12(21)10-9(14)11(13(15,16)17)18-19(10)3/h7-8H,4-6H2,1-3H3
InChIKeyBQCGCKQTVHWVKU-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.60
Rot. Bonds1

About [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone

[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone (PubChem CID 19575580) has the molecular formula C13H17BrF3N3O and a molecular weight of 368.20 g/mol. Its IUPAC name is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone
PubChem CID19575580
Molecular FormulaC13H17BrF3N3O
Molecular Weight368.20 g/mol
Exact Mass367.05
IUPAC Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCC1CCCC(C)N1C(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H17BrF3N3O/c1-7-5-4-6-8(2)20(7)12(21)10-9(14)11(13(15,16)17)18-19(10)3/h7-8H,4-6H2,1-3H3
InChIKeyBQCGCKQTVHWVKU-UHFFFAOYSA-N
XLogP3.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone (CID 19575580) is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone is CC1CCCC(C)N1C(=O)c1c(Br)c(C(F)(F)F)nn1C.
What is the InChIKey of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The InChIKey is BQCGCKQTVHWVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3O/c1-7-5-4-6-8(2)20(7)12(21)10-9(14)11(13(15,16)17)18-19(10)3/h7-8H,4-6H2,1-3H3.
What are the key properties of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone has a molecular weight of 368.20 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 19575580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).