3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole

C18H15F3N2O4S — CID 118706111

IUPAC3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3c2OCO3)cc1
InChIInChI=1S/C18H15F3N2O4S/c1-28(24,25)12-7-5-11(6-8-12)23-14(9-16(22-23)18(19,20)21)13-3-2-4-15-17(13)27-10-26-15/h2-8,14H,9-10H2,1H3
InChIKeyITHOETOMDZFDFL-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.69
Rot. Bonds3

About 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole

3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (PubChem CID 118706111) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
PubChem CID118706111
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3c2OCO3)cc1
InChIInChI=1S/C18H15F3N2O4S/c1-28(24,25)12-7-5-11(6-8-12)23-14(9-16(22-23)18(19,20)21)13-3-2-4-15-17(13)27-10-26-15/h2-8,14H,9-10H2,1H3
InChIKeyITHOETOMDZFDFL-UHFFFAOYSA-N
XLogP3.69
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (CID 118706111) is 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2cccc3c2OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The InChIKey is ITHOETOMDZFDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c1-28(24,25)12-7-5-11(6-8-12)23-14(9-16(22-23)18(19,20)21)13-3-2-4-15-17(13)27-10-26-15/h2-8,14H,9-10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole has a molecular weight of 412.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 118706111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).