(4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone

C11H15F3N4O3S — CID 118526635

IUPAC(4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C11H15F3N4O3S/c1-22(20,21)17-4-2-3-16(5-6-17)10(19)18-8-9(7-15-18)11(12,13)14/h7-8H,2-6H2,1H3
InChIKeyLNWGSQWRJWXXAH-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.84
Rot. Bonds1

About (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone

(4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 118526635) has the molecular formula C11H15F3N4O3S and a molecular weight of 340.33 g/mol. Its IUPAC name is (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID118526635
Molecular FormulaC11H15F3N4O3S
Molecular Weight340.33 g/mol
Exact Mass340.08
IUPAC Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C11H15F3N4O3S/c1-22(20,21)17-4-2-3-16(5-6-17)10(19)18-8-9(7-15-18)11(12,13)14/h7-8H,2-6H2,1H3
InChIKeyLNWGSQWRJWXXAH-UHFFFAOYSA-N
XLogP0.84
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-Diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526518
N-methyl-N-[2-[methyl(methylsulfonyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526617
(4-Methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526639
(4-Methylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526683
N-[2-[acetyl(methyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526777
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 118526837
(4-Methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526845
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate
CID 118526897
(4-Tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526910
(4-Methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 123187106
(4-Methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 123489809
N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 123859723

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 118526635) is (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is CS(=O)(=O)N1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is LNWGSQWRJWXXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3S/c1-22(20,21)17-4-2-3-16(5-6-17)10(19)18-8-9(7-15-18)11(12,13)14/h7-8H,2-6H2,1H3.
What are the key properties of (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
(4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 340.33 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 118526635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).