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

C17H22ClF3N4O2S — CID 71790563

IUPAC1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C17H21F3N4O2S.ClH/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;1H
InChIKeyOVYJWDOXNNZQAN-UHFFFAOYSA-N
MW438.90 g/mol
LogP2.72
Rot. Bonds5

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

1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 71790563) has the molecular formula C17H22ClF3N4O2S and a molecular weight of 438.90 g/mol. Its IUPAC name is 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
PubChem CID71790563
Molecular FormulaC17H22ClF3N4O2S
Molecular Weight438.90 g/mol
Exact Mass438.11
IUPAC Name1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C17H21F3N4O2S.ClH/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;1H
InChIKeyOVYJWDOXNNZQAN-UHFFFAOYSA-N
XLogP2.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 52.72
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;hydrochloride?
The IUPAC name of 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride (CID 71790563) is 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride is Cl.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;hydrochloride?
The InChIKey is OVYJWDOXNNZQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S.ClH/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;1H.
What are the key properties of 1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 438.90 g/mol, XLogP of 2.72, 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;hydrochloride is sourced from PubChem (CID 71790563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).