1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C14H19F3N4O3S — CID 155944740

IUPAC1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C14H19F3N4O3S/c15-14(16,17)12-4-7-20(18-12)10-13(22)19-5-1-6-21(9-8-19)25(23,24)11-2-3-11/h4,7,11H,1-3,5-6,8-10H2
InChIKeyKGSAIRKKTDONRA-UHFFFAOYSA-N
MW380.39 g/mol
LogP0.93
Rot. Bonds4

About 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 155944740) has the molecular formula C14H19F3N4O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID155944740
Molecular FormulaC14H19F3N4O3S
Molecular Weight380.39 g/mol
Exact Mass380.11
IUPAC Name1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C14H19F3N4O3S/c15-14(16,17)12-4-7-20(18-12)10-13(22)19-5-1-6-21(9-8-19)25(23,24)11-2-3-11/h4,7,11H,1-3,5-6,8-10H2
InChIKeyKGSAIRKKTDONRA-UHFFFAOYSA-N
XLogP0.93
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 43393908
1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 55617707
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
N-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674149
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 95313726
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 55969661
2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid
CID 146143204
4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
CID 119251468
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 131962010
1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 116635996
1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 136513258
1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 9463990

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 155944740) is 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is KGSAIRKKTDONRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3S/c15-14(16,17)12-4-7-20(18-12)10-13(22)19-5-1-6-21(9-8-19)25(23,24)11-2-3-11/h4,7,11H,1-3,5-6,8-10H2.
What are the key properties of 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 380.39 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 155944740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).