2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole

C18H17F3N2O2S — CID 10156729

IUPAC2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCc1cccc(N2N=C(C(F)(F)F)CC2c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H17F3N2O2S/c1-12-4-3-5-14(10-12)23-16(11-17(22-23)18(19,20)21)13-6-8-15(9-7-13)26(2,24)25/h3-10,16H,11H2,1-2H3
InChIKeySWAUQQYFPQVQSJ-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.27
Rot. Bonds3

About 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole

2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (PubChem CID 10156729) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
PubChem CID10156729
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCc1cccc(N2N=C(C(F)(F)F)CC2c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H17F3N2O2S/c1-12-4-3-5-14(10-12)23-16(11-17(22-23)18(19,20)21)13-6-8-15(9-7-13)26(2,24)25/h3-10,16H,11H2,1-2H3
InChIKeySWAUQQYFPQVQSJ-UHFFFAOYSA-N
XLogP4.27
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (CID 10156729) is 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is Cc1cccc(N2N=C(C(F)(F)F)CC2c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The InChIKey is SWAUQQYFPQVQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-12-4-3-5-14(10-12)23-16(11-17(22-23)18(19,20)21)13-6-8-15(9-7-13)26(2,24)25/h3-10,16H,11H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole has a molecular weight of 382.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 10156729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).