4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C24H21F3N4O2S — CID 78325069

IUPAC4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC(C)c1ccc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H21F3N4O2S/c1-15(2)20-8-3-17(16-9-11-29-12-10-16)13-21(20)22-14-23(24(25,26)27)30-31(22)18-4-6-19(7-5-18)34(28,32)33/h3-15H,1-2H3,(H2,28,32,33)
InChIKeyDRVWCDKXQPVCMM-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.39
Rot. Bonds5

About 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 78325069) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID78325069
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC(C)c1ccc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H21F3N4O2S/c1-15(2)20-8-3-17(16-9-11-29-12-10-16)13-21(20)22-14-23(24(25,26)27)30-31(22)18-4-6-19(7-5-18)34(28,32)33/h3-15H,1-2H3,(H2,28,32,33)
InChIKeyDRVWCDKXQPVCMM-UHFFFAOYSA-N
XLogP5.39
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 78325069) is 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CC(C)c1ccc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is DRVWCDKXQPVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-15(2)20-8-3-17(16-9-11-29-12-10-16)13-21(20)22-14-23(24(25,26)27)30-31(22)18-4-6-19(7-5-18)34(28,32)33/h3-15H,1-2H3,(H2,28,32,33).
What are the key properties of 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 486.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 78325069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).