(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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Related Compounds

N-tert-butyl-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 2809211
N-(sec-butyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
CID 19555821
1-methyl-2-oxo-N-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1,2-dihydropyridine-3-carboxamide
CID 71808010
7-N-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide
CID 118739721
N-(2-sulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 177679812
3-sulfanyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]propanamide
CID 177680730
3-sulfanyl-N-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]propanamide
CID 177680795
2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
CID 56868941
N-{4-[(Dimethylamino)methyl]-1-methylpyrrolidin-3-YL}-2-(3-methyl-1H-pyrazol-1-YL)acetamide
CID 91923159
N-(hexan-2-ylideneamino)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4350479
N-(2-aminoethyl)-2-(5-methyl-1H-pyrazol-1-yl)acetamide
CID 7017753
N-[(E)-hexan-2-ylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9658809

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).