1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine

C18H22F3N3O3S — CID 72549097

IUPAC1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3c(C(F)(F)F)nn(C)c3C)CC2)cc1
InChIInChI=1S/C18H22F3N3O3S/c1-12-4-6-14(7-5-12)27-15-8-10-24(11-9-15)28(25,26)16-13(2)23(3)22-17(16)18(19,20)21/h4-7,15H,8-11H2,1-3H3
InChIKeyRZGMZYDKFBSPMV-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.29
Rot. Bonds4

About 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine

1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine (PubChem CID 72549097) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine.

Molecular Properties

Compound Name1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine
PubChem CID72549097
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3c(C(F)(F)F)nn(C)c3C)CC2)cc1
InChIInChI=1S/C18H22F3N3O3S/c1-12-4-6-14(7-5-12)27-15-8-10-24(11-9-15)28(25,26)16-13(2)23(3)22-17(16)18(19,20)21/h4-7,15H,8-11H2,1-3H3
InChIKeyRZGMZYDKFBSPMV-UHFFFAOYSA-N
XLogP3.29
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10787761
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 138597310
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597333
4-Phenoxy-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549319
N-[2-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 3788341
N-[2-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide
CID 4594181
N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide
CID 24793123
{4-(4-methoxybenzyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidinyl}methanol
CID 16188536
4-(4-Chloro-2-methoxybenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72547672
4-(4-Methylphenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72548856
4-(4-Chlorophenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72548857
1-[(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenoxy)piperidine
CID 72549098

Frequently Asked Questions

What is the IUPAC name of 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine?
The IUPAC name of 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine (CID 72549097) is 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine.
What is the SMILES notation for 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine?
The canonical SMILES for 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine is Cc1ccc(OC2CCN(S(=O)(=O)c3c(C(F)(F)F)nn(C)c3C)CC2)cc1.
What is the InChIKey of 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine?
The InChIKey is RZGMZYDKFBSPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-12-4-6-14(7-5-12)27-15-8-10-24(11-9-15)28(25,26)16-13(2)23(3)22-17(16)18(19,20)21/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine?
1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine has a molecular weight of 417.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-4-(4-methylphenoxy)piperidine is sourced from PubChem (CID 72549097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).