3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole

C19H16F3N3O2S — CID 54127089

IUPAC3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole
SMILESCc1ccc(S(=O)(=O)N2NC(C(F)(F)F)=CC2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-12-6-8-13(9-7-12)28(26,27)25-17(10-18(24-25)19(20,21)22)15-11-23-16-5-3-2-4-14(15)16/h2-11,17,23-24H,1H3
InChIKeyNRSNSEMXIPGBGX-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.17
Rot. Bonds3

About 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole

3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole (PubChem CID 54127089) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole
PubChem CID54127089
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole
SMILESCc1ccc(S(=O)(=O)N2NC(C(F)(F)F)=CC2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-12-6-8-13(9-7-12)28(26,27)25-17(10-18(24-25)19(20,21)22)15-11-23-16-5-3-2-4-14(15)16/h2-11,17,23-24H,1H3
InChIKeyNRSNSEMXIPGBGX-UHFFFAOYSA-N
XLogP4.17
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
CID 134869418
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
CID 85307010
(2R)-2-(1H-indol-3-yl)-1-methylsulfonyl-2H-quinoline
CID 6962820
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
3-[1-(benzenesulfonyl)pyrrolidin-3-yl]-1H-indole
CID 110711055
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
CID 171980556
(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline
CID 102455356
(2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole
CID 10344574
(NZ)-N-(1H-indol-3-ylmethylidene)-4-methylbenzenesulfonamide
CID 136873762
5-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydropyrazole
CID 53453555

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole (CID 54127089) is 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole is Cc1ccc(S(=O)(=O)N2NC(C(F)(F)F)=CC2c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole?
The InChIKey is NRSNSEMXIPGBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-12-6-8-13(9-7-12)28(26,27)25-17(10-18(24-25)19(20,21)22)15-11-23-16-5-3-2-4-14(15)16/h2-11,17,23-24H,1H3.
What are the key properties of 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole?
3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole has a molecular weight of 407.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole is sourced from PubChem (CID 54127089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).