[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

C13H18F3N3O2S — CID 125140617

IUPAC[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESCCn1cc(C(=O)N2CC[S@](=O)C[C@@H](C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2S/c1-3-19-7-10(11(17-19)13(14,15)16)12(20)18-4-5-22(21)8-9(2)6-18/h7,9H,3-6,8H2,1-2H3/t9-,22-/m0/s1
InChIKeyFUBBAGQIDGMNPG-AUADJRAKSA-N
MW337.37 g/mol
LogP1.76
Rot. Bonds2

About [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (PubChem CID 125140617) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
PubChem CID125140617
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESCCn1cc(C(=O)N2CC[S@](=O)C[C@@H](C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2S/c1-3-19-7-10(11(17-19)13(14,15)16)12(20)18-4-5-22(21)8-9(2)6-18/h7,9H,3-6,8H2,1-2H3/t9-,22-/m0/s1
InChIKeyFUBBAGQIDGMNPG-AUADJRAKSA-N
XLogP1.76
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112080
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 111561271
(1-ethyl-3-methylpyrazol-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 19575922
N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 146124332
(5-cyclopropyl-1,2-oxazol-4-yl)-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 18996942
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 95589917
1-(methoxymethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 175233372
1,4-diethyl-3-(trifluoromethyl)pyrazole
CID 155736271
(3-ethoxy-1-ethylpyrazol-4-yl)-(4-methylpiperidin-1-yl)methanone
CID 16925361
(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
CID 125140129
(3,3-dimethyl-2H-1-benzofuran-7-yl)-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
CID 125140128
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 95341824

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (CID 125140617) is [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is CCn1cc(C(=O)N2CC[S@](=O)C[C@@H](C)C2)c(C(F)(F)F)n1.
What is the InChIKey of [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is FUBBAGQIDGMNPG-AUADJRAKSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-3-19-7-10(11(17-19)13(14,15)16)12(20)18-4-5-22(21)8-9(2)6-18/h7,9H,3-6,8H2,1-2H3/t9-,22-/m0/s1.
What are the key properties of [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 337.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 125140617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).