2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole

C21H17F3N2O2S — CID 118706119

IUPAC2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-14-6-10-18(11-7-14)29(27,28)26-19(13-20(25-26)21(22,23)24)17-9-8-15-4-2-3-5-16(15)12-17/h2-12,19H,13H2,1H3
InChIKeyQKVOXRREWKCNEH-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.20
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole

2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole (PubChem CID 118706119) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole
PubChem CID118706119
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-14-6-10-18(11-7-14)29(27,28)26-19(13-20(25-26)21(22,23)24)17-9-8-15-4-2-3-5-16(15)12-17/h2-12,19H,13H2,1H3
InChIKeyQKVOXRREWKCNEH-UHFFFAOYSA-N
XLogP5.20
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole (CID 118706119) is 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole is Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole?
The InChIKey is QKVOXRREWKCNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c1-14-6-10-18(11-7-14)29(27,28)26-19(13-20(25-26)21(22,23)24)17-9-8-15-4-2-3-5-16(15)12-17/h2-12,19H,13H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole?
2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole has a molecular weight of 418.44 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-5-(trifluoromethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 118706119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).