(3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one

C13H17F3N4O2 — CID 136587005

IUPAC(3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2/c1-2-9-12(22)17-5-3-6-20(9)11(21)8-19-7-4-10(18-19)13(14,15)16/h4,7,9H,2-3,5-6,8H2,1H3,(H,17,22)/t9-/m0/s1
InChIKeyWHECZJFKEUKALB-VIFPVBQESA-N
MW318.30 g/mol
LogP1.03
Rot. Bonds3

About (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one

(3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one (PubChem CID 136587005) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one
PubChem CID136587005
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name(3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2/c1-2-9-12(22)17-5-3-6-20(9)11(21)8-19-7-4-10(18-19)13(14,15)16/h4,7,9H,2-3,5-6,8H2,1H3,(H,17,22)/t9-/m0/s1
InChIKeyWHECZJFKEUKALB-VIFPVBQESA-N
XLogP1.03
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one (CID 136587005) is (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one is CC[C@H]1C(=O)NCCCN1C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one?
The InChIKey is WHECZJFKEUKALB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-2-9-12(22)17-5-3-6-20(9)11(21)8-19-7-4-10(18-19)13(14,15)16/h4,7,9H,2-3,5-6,8H2,1H3,(H,17,22)/t9-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one?
(3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one has a molecular weight of 318.30 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 136587005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).