6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one

C27H25F3N2O4S2 — CID 59633382

IUPAC6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one
SMILESCC(=O)CCCCOc1ccccc1-n1nc(C(F)(F)F)cc1-c1cc(-c2cccc(S(C)(=O)=O)c2)cs1
InChIInChI=1S/C27H25F3N2O4S2/c1-18(33)8-5-6-13-36-24-12-4-3-11-22(24)32-23(16-26(31-32)27(28,29)30)25-15-20(17-37-25)19-9-7-10-21(14-19)38(2,34)35/h3-4,7,9-12,14-17H,5-6,8,13H2,1-2H3
InChIKeyDRJBXJQZLCGZGB-UHFFFAOYSA-N
MW562.64 g/mol
LogP6.83
Rot. Bonds10

About 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one

6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one (PubChem CID 59633382) has the molecular formula C27H25F3N2O4S2 and a molecular weight of 562.64 g/mol. Its IUPAC name is 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one.

Molecular Properties

Compound Name6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one
PubChem CID59633382
Molecular FormulaC27H25F3N2O4S2
Molecular Weight562.64 g/mol
Exact Mass562.12
IUPAC Name6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one
SMILESCC(=O)CCCCOc1ccccc1-n1nc(C(F)(F)F)cc1-c1cc(-c2cccc(S(C)(=O)=O)c2)cs1
InChIInChI=1S/C27H25F3N2O4S2/c1-18(33)8-5-6-13-36-24-12-4-3-11-22(24)32-23(16-26(31-32)27(28,29)30)25-15-20(17-37-25)19-9-7-10-21(14-19)38(2,34)35/h3-4,7,9-12,14-17H,5-6,8,13H2,1-2H3
InChIKeyDRJBXJQZLCGZGB-UHFFFAOYSA-N
XLogP6.83
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 59633455
[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate
CID 68655522
1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656338
3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
CID 59633327
1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656654
1-(5-chloro-2-phenoxyphenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656103
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71726505
1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone
CID 59633434
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71728294
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole
CID 174549115
1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole
CID 59631781
5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate
CID 162017998

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one?
The IUPAC name of 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one (CID 59633382) is 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one.
What is the SMILES notation for 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one?
The canonical SMILES for 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one is CC(=O)CCCCOc1ccccc1-n1nc(C(F)(F)F)cc1-c1cc(-c2cccc(S(C)(=O)=O)c2)cs1.
What is the InChIKey of 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one?
The InChIKey is DRJBXJQZLCGZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4S2/c1-18(33)8-5-6-13-36-24-12-4-3-11-22(24)32-23(16-26(31-32)27(28,29)30)25-15-20(17-37-25)19-9-7-10-21(14-19)38(2,34)35/h3-4,7,9-12,14-17H,5-6,8,13H2,1-2H3.
What are the key properties of 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one?
6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one has a molecular weight of 562.64 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one is sourced from PubChem (CID 59633382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).