4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H16F3N3O2S — CID 71163086

IUPAC4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC1C=CC(c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)=CC1
InChIInChI=1S/C17H16F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2,4-11H,3H2,1H3,(H2,21,24,25)
InChIKeyPWFOCBGYILOLNX-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.52
Rot. Bonds3

About 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 71163086) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID71163086
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC1C=CC(c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)=CC1
InChIInChI=1S/C17H16F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2,4-11H,3H2,1H3,(H2,21,24,25)
InChIKeyPWFOCBGYILOLNX-UHFFFAOYSA-N
XLogP3.52
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-[5-propan-2-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 78324943
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10403773
4-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10133073
4-[5-pyrazin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315585
4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10021928
4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315604
4-[5-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315609

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 71163086) is 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CC1C=CC(c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)=CC1.
What is the InChIKey of 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is PWFOCBGYILOLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2,4-11H,3H2,1H3,(H2,21,24,25).
What are the key properties of 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 383.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylcyclohexa-1,5-dien-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 71163086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).