1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane

C17H21F3N4O2S — CID 71790564

IUPAC1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C17H21F3N4O2S/c18-17(19,20)15-4-1-5-16(14-15)27(25,26)24-9-3-7-22(11-13-24)10-12-23-8-2-6-21-23/h1-2,4-6,8,14H,3,7,9-13H2
InChIKeyARYGMLBBRICPMQ-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.30
Rot. Bonds5

About 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane

1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane (PubChem CID 71790564) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
PubChem CID71790564
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C17H21F3N4O2S/c18-17(19,20)15-4-1-5-16(14-15)27(25,26)24-9-3-7-22(11-13-24)10-12-23-8-2-6-21-23/h1-2,4-6,8,14H,3,7,9-13H2
InChIKeyARYGMLBBRICPMQ-UHFFFAOYSA-N
XLogP2.30
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane (CID 71790564) is 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(CCn2cccn2)CC1.
What is the InChIKey of 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
The InChIKey is ARYGMLBBRICPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c18-17(19,20)15-4-1-5-16(14-15)27(25,26)24-9-3-7-22(11-13-24)10-12-23-8-2-6-21-23/h1-2,4-6,8,14H,3,7,9-13H2.
What are the key properties of 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane has a molecular weight of 402.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 71790564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).