1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol

C12H18F3N3O3S — CID 138041152

IUPAC1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol
SMILESCc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C
InChIInChI=1S/C12H18F3N3O3S/c1-9-10(8-16-17(9)2)22(20,21)18-6-3-4-11(19,5-7-18)12(13,14)15/h8,19H,3-7H2,1-2H3
InChIKeyUEBQNQXGZYTQLY-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.20
Rot. Bonds2

About 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol

1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol (PubChem CID 138041152) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol
PubChem CID138041152
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol
SMILESCc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C
InChIInChI=1S/C12H18F3N3O3S/c1-9-10(8-16-17(9)2)22(20,21)18-6-3-4-11(19,5-7-18)12(13,14)15/h8,19H,3-7H2,1-2H3
InChIKeyUEBQNQXGZYTQLY-UHFFFAOYSA-N
XLogP1.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-bis[(1,5-dimethylpyrazol-4-yl)sulfonyl]piperazine
CID 19582904
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-propylpiperazine
CID 22772813
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022437
1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-(trifluoromethyl)piperidin-4-ol
CID 71906767
[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 22772856
1-(2,5-dichlorophenyl)sulfonyl-4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684902
1,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-sulfonamide
CID 22203361
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-1,4-diazaspiro[5.5]undecan-5-one
CID 134698124
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536217
2-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 17024466

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol (CID 138041152) is 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol is Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is UEBQNQXGZYTQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-9-10(8-16-17(9)2)22(20,21)18-6-3-4-11(19,5-7-18)12(13,14)15/h8,19H,3-7H2,1-2H3.
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol?
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 341.36 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 138041152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).