[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate

C25H21F3N2O4S2 — CID 68655522

IUPAC[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1-n1nc(C(F)(F)F)cc1-c1cc(-c2cccc(S(C)(=O)=O)c2)cs1
InChIInChI=1S/C25H21F3N2O4S2/c1-15(2)24(31)34-21-10-5-4-9-19(21)30-20(13-23(29-30)25(26,27)28)22-12-17(14-35-22)16-7-6-8-18(11-16)36(3,32)33/h4-15H,1-3H3
InChIKeyGMDBYGCDSQBESH-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.25
Rot. Bonds6

About [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate

[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate (PubChem CID 68655522) has the molecular formula C25H21F3N2O4S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate
PubChem CID68655522
Molecular FormulaC25H21F3N2O4S2
Molecular Weight534.58 g/mol
Exact Mass534.09
IUPAC Name[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1-n1nc(C(F)(F)F)cc1-c1cc(-c2cccc(S(C)(=O)=O)c2)cs1
InChIInChI=1S/C25H21F3N2O4S2/c1-15(2)24(31)34-21-10-5-4-9-19(21)30-20(13-23(29-30)25(26,27)28)22-12-17(14-35-22)16-7-6-8-18(11-16)36(3,32)33/h4-15H,1-3H3
InChIKeyGMDBYGCDSQBESH-UHFFFAOYSA-N
XLogP6.25
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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
6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one
CID 59633382
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
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole
CID 174549115
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71728294
1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-(3-methylsulfonylphenyl)ethanone
CID 59633434
methylsulfanylmethyl 5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 71727468
[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methanediol
CID 137483778
1-(2-chlorophenyl)-5-[4-(3-methylsulfonylphenoxy)phenyl]-3-(trifluoromethyl)pyrazole
CID 59631781

Frequently Asked Questions

What is the IUPAC name of [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate (CID 68655522) is [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccccc1-n1nc(C(F)(F)F)cc1-c1cc(-c2cccc(S(C)(=O)=O)c2)cs1.
What is the InChIKey of [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate?
The InChIKey is GMDBYGCDSQBESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S2/c1-15(2)24(31)34-21-10-5-4-9-19(21)30-20(13-23(29-30)25(26,27)28)22-12-17(14-35-22)16-7-6-8-18(11-16)36(3,32)33/h4-15H,1-3H3.
What are the key properties of [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate?
[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate has a molecular weight of 534.58 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 68655522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).