methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate

C17H14F4N2O3S — CID 101190966

IUPACmethyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc([C@H]2CC(C(F)(F)F)=NN2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14F4N2O3S/c1-26-27(24,25)14-8-2-11(3-9-14)15-10-16(17(19,20)21)22-23(15)13-6-4-12(18)5-7-13/h2-9,15H,10H2,1H3/t15-/m1/s1
InChIKeyVBIXKJRYVIQFGV-OAHLLOKOSA-N
MW402.37 g/mol
LogP4.03
Rot. Bonds4

About methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate

methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate (PubChem CID 101190966) has the molecular formula C17H14F4N2O3S and a molecular weight of 402.37 g/mol. Its IUPAC name is methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate
PubChem CID101190966
Molecular FormulaC17H14F4N2O3S
Molecular Weight402.37 g/mol
Exact Mass402.07
IUPAC Namemethyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc([C@H]2CC(C(F)(F)F)=NN2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14F4N2O3S/c1-26-27(24,25)14-8-2-11(3-9-14)15-10-16(17(19,20)21)22-23(15)13-6-4-12(18)5-7-13/h2-9,15H,10H2,1H3/t15-/m1/s1
InChIKeyVBIXKJRYVIQFGV-OAHLLOKOSA-N
XLogP4.03
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 10134720
(3S)-2-(4-fluorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 44632375
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 118705855
propyl N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylcarbamate
CID 11691032
[2-oxo-2-[[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]ethyl] acetate
CID 11568992
3-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-amine
CID 133180308
N-[4-[3-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-(trifluoromethyl)benzamide
CID 11635248
5-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 118855465
2-[2-(2,4-difluorophenyl)-3-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 142733761
methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 1214823
2-[3-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 142733730
4-[5-(3-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 42628036

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate?
The IUPAC name of methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate (CID 101190966) is methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate.
What is the SMILES notation for methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate?
The canonical SMILES for methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate is COS(=O)(=O)c1ccc([C@H]2CC(C(F)(F)F)=NN2c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate?
The InChIKey is VBIXKJRYVIQFGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14F4N2O3S/c1-26-27(24,25)14-8-2-11(3-9-14)15-10-16(17(19,20)21)22-23(15)13-6-4-12(18)5-7-13/h2-9,15H,10H2,1H3/t15-/m1/s1.
What are the key properties of methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate?
methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate has a molecular weight of 402.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-2-(4-fluorophenyl)-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]benzenesulfonate is sourced from PubChem (CID 101190966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).