2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate

C54H48F12N7O10S7- — CID 161304540

IUPAC2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate
SMILESCC(C)NCCn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCO)s2)c1.O=S([O-])c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCOS(=O)(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C20H22F3N3O2S2.C17H12F6N2O5S3.C17H15F3N2O3S2/c1-13(2)24-9-10-26-16(12-19(25-26)20(21,22)23)18-8-7-17(29-18)14-5-4-6-15(11-14)30(3,27)28;18-16(19,20)15-9-12(25(24-15)6-7-30-33(28,29)17(21,22)23)14-5-4-13(31-14)10-2-1-3-11(8-10)32(26)27;1-27(24,25)12-4-2-3-11(9-12)14-5-6-15(26-14)13-10-16(17(18,19)20)21-22(13)7-8-23/h4-8,11-13,24H,9-10H2,1-3H3;1-5,8-9H,6-7H2,(H,26,27);2-6,9-10,23H,7-8H2,1H3/p-1
InChIKeyDFCZDXWWMNRWKZ-UHFFFAOYSA-M
MW1407.46 g/mol
LogP12.79
Rot. Bonds19

About 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate (PubChem CID 161304540) has the molecular formula C54H48F12N7O10S7- and a molecular weight of 1407.46 g/mol. Its IUPAC name is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate.

Molecular Properties

Compound Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate
PubChem CID161304540
Molecular FormulaC54H48F12N7O10S7-
Molecular Weight1407.46 g/mol
Exact Mass1406.13
IUPAC Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate
SMILESCC(C)NCCn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCO)s2)c1.O=S([O-])c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCOS(=O)(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C20H22F3N3O2S2.C17H12F6N2O5S3.C17H15F3N2O3S2/c1-13(2)24-9-10-26-16(12-19(25-26)20(21,22)23)18-8-7-17(29-18)14-5-4-6-15(11-14)30(3,27)28;18-16(19,20)15-9-12(25(24-15)6-7-30-33(28,29)17(21,22)23)14-5-4-13(31-14)10-2-1-3-11(8-10)32(26)27;1-27(24,25)12-4-2-3-11(9-12)14-5-6-15(26-14)13-10-16(17(18,19)20)21-22(13)7-8-23/h4-8,11-13,24H,9-10H2,1-3H3;1-5,8-9H,6-7H2,(H,26,27);2-6,9-10,23H,7-8H2,1H3/p-1
InChIKeyDFCZDXWWMNRWKZ-UHFFFAOYSA-M
XLogP12.79
TPSA237.50 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.46
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate with MolForge

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Related Compounds

1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol
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5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole
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1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656654
1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656338
4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine
CID 59632765
1-[(E)-1-chlorobut-2-en-2-yl]-5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 143385526
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71728294
3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
CID 59633327
1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656103
2-[1-(3-fluoro-2-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59632134
2-[4-chloro-3-(1-hydroxypropan-2-yl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-1-yl]-6-(trifluoromethyl)phenol
CID 68655439
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 141164267

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
The IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate (CID 161304540) is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate.
What is the SMILES notation for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
The canonical SMILES for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate is CC(C)NCCn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCO)s2)c1.O=S([O-])c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCOS(=O)(=O)C(F)(F)F)s2)c1.
What is the InChIKey of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
The InChIKey is DFCZDXWWMNRWKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F3N3O2S2.C17H12F6N2O5S3.C17H15F3N2O3S2/c1-13(2)24-9-10-26-16(12-19(25-26)20(21,22)23)18-8-7-17(29-18)14-5-4-6-15(11-14)30(3,27)28;18-16(19,20)15-9-12(25(24-15)6-7-30-33(28,29)17(21,22)23)14-5-4-13(31-14)10-2-1-3-11(8-10)32(26)27;1-27(24,25)12-4-2-3-11(9-12)14-5-6-15(26-14)13-10-16(17(18,19)20)21-22(13)7-8-23/h4-8,11-13,24H,9-10H2,1-3H3;1-5,8-9H,6-7H2,(H,26,27);2-6,9-10,23H,7-8H2,1H3/p-1.
What are the key properties of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate has a molecular weight of 1407.46 g/mol, XLogP of 12.79, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;N-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propan-2-amine;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate is sourced from PubChem (CID 161304540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).