methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

C18H15F3N2O4S2 — CID 59631798

IUPACmethyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C18H15F3N2O4S2/c1-27-17(24)10-23-13(9-16(22-23)18(19,20)21)15-7-6-14(28-15)11-4-3-5-12(8-11)29(2,25)26/h3-9H,10H2,1-2H3
InChIKeyPELBAMUCGNMFHT-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 59631798) has the molecular formula C18H15F3N2O4S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID59631798
Molecular FormulaC18H15F3N2O4S2
Molecular Weight444.46 g/mol
Exact Mass444.04
IUPAC Namemethyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C18H15F3N2O4S2/c1-27-17(24)10-23-13(9-16(22-23)18(19,20)21)15-7-6-14(28-15)11-4-3-5-12(8-11)29(2,25)26/h3-9H,10H2,1-2H3
InChIKeyPELBAMUCGNMFHT-UHFFFAOYSA-N
XLogP3.87
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 59631798) is methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is COC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is PELBAMUCGNMFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S2/c1-27-17(24)10-23-13(9-16(22-23)18(19,20)21)15-7-6-14(28-15)11-4-3-5-12(8-11)29(2,25)26/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 444.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 59631798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).