(2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C14H19BrF3N3O — CID 51390204

IUPAC(2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H19BrF3N3O/c1-9-11(15)12(14(16,17)18)19-21(9)10(2)13(22)20-7-5-3-4-6-8-20/h10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyRQWXZOMZKQJTQY-JTQLQIEISA-N
MW382.22 g/mol
LogP3.94
Rot. Bonds2

About (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

(2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 51390204) has the molecular formula C14H19BrF3N3O and a molecular weight of 382.22 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID51390204
Molecular FormulaC14H19BrF3N3O
Molecular Weight382.22 g/mol
Exact Mass381.07
IUPAC Name(2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H19BrF3N3O/c1-9-11(15)12(14(16,17)18)19-21(9)10(2)13(22)20-7-5-3-4-6-8-20/h10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyRQWXZOMZKQJTQY-JTQLQIEISA-N
XLogP3.94
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 51390204) is (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is RQWXZOMZKQJTQY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrF3N3O/c1-9-11(15)12(14(16,17)18)19-21(9)10(2)13(22)20-7-5-3-4-6-8-20/h10H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
(2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 382.22 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 51390204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).