3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole

C19H17F3N2O4S — CID 118705855

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H17F3N2O4S/c1-29(25,26)14-5-3-13(4-6-14)24-15(11-18(23-24)19(20,21)22)12-2-7-16-17(10-12)28-9-8-27-16/h2-7,10,15H,8-9,11H2,1H3
InChIKeyHMHXVDCLXRSDCH-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.73
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (PubChem CID 118705855) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
PubChem CID118705855
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H17F3N2O4S/c1-29(25,26)14-5-3-13(4-6-14)24-15(11-18(23-24)19(20,21)22)12-2-7-16-17(10-12)28-9-8-27-16/h2-7,10,15H,8-9,11H2,1H3
InChIKeyHMHXVDCLXRSDCH-UHFFFAOYSA-N
XLogP3.73
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
(3S)-2-(4-fluorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 44632375
2-(3-chlorophenyl)-3-[3-(4-methylsulfonylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
CID 118432043
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987447
3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol
CID 67694340
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 55353950
propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate
CID 11691032
3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine
CID 146419555
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
CID 91871967

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole (CID 118705855) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
The InChIKey is HMHXVDCLXRSDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-29(25,26)14-5-3-13(4-6-14)24-15(11-18(23-24)19(20,21)22)12-2-7-16-17(10-12)28-9-8-27-16/h2-7,10,15H,8-9,11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole has a molecular weight of 426.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 118705855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).