2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one

C17H23BrF3N3O — CID 4768529

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CCCC(C)N1C(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C17H23BrF3N3O/c1-9-5-4-6-10(2)23(9)16(25)11(3)24-14(12-7-8-12)13(18)15(22-24)17(19,20)21/h9-12H,4-8H2,1-3H3
InChIKeyYANHPWOAIVBODE-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.89
Rot. Bonds3

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one (PubChem CID 4768529) has the molecular formula C17H23BrF3N3O and a molecular weight of 422.29 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
PubChem CID4768529
Molecular FormulaC17H23BrF3N3O
Molecular Weight422.29 g/mol
Exact Mass421.10
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CCCC(C)N1C(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C17H23BrF3N3O/c1-9-5-4-6-10(2)23(9)16(25)11(3)24-14(12-7-8-12)13(18)15(22-24)17(19,20)21/h9-12H,4-8H2,1-3H3
InChIKeyYANHPWOAIVBODE-UHFFFAOYSA-N
XLogP4.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one (CID 4768529) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one is CC1CCCC(C)N1C(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
The InChIKey is YANHPWOAIVBODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF3N3O/c1-9-5-4-6-10(2)23(9)16(25)11(3)24-14(12-7-8-12)13(18)15(22-24)17(19,20)21/h9-12H,4-8H2,1-3H3.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one has a molecular weight of 422.29 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 4768529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).