(2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one

C13H20BrN3O — CID 35527714

IUPAC(2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one
SMILESC[C@@H](Cn1cc(Br)cn1)C(=O)N1CCCCCC1
InChIInChI=1S/C13H20BrN3O/c1-11(9-17-10-12(14)8-15-17)13(18)16-6-4-2-3-5-7-16/h8,10-11H,2-7,9H2,1H3/t11-/m0/s1
InChIKeyHJUAYMCWXUOSSJ-NSHDSACASA-N
MW314.23 g/mol
LogP2.68
Rot. Bonds3

About (2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one

(2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one (PubChem CID 35527714) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one
PubChem CID35527714
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name(2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one
SMILESC[C@@H](Cn1cc(Br)cn1)C(=O)N1CCCCCC1
InChIInChI=1S/C13H20BrN3O/c1-11(9-17-10-12(14)8-15-17)13(18)16-6-4-2-3-5-7-16/h8,10-11H,2-7,9H2,1H3/t11-/m0/s1
InChIKeyHJUAYMCWXUOSSJ-NSHDSACASA-N
XLogP2.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one (CID 35527714) is (2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one is C[C@@H](Cn1cc(Br)cn1)C(=O)N1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one?
The InChIKey is HJUAYMCWXUOSSJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-11(9-17-10-12(14)8-15-17)13(18)16-6-4-2-3-5-7-16/h8,10-11H,2-7,9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one?
(2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one has a molecular weight of 314.23 g/mol, XLogP of 2.68, 3 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)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 35527714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).