methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

C19H18F3N3O4S2 — CID 136500857

IUPACmethylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCSCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)[nH]1
InChIInChI=1S/C19H18F3N3O4S2/c1-30-11-29-18(26)10-25-16(9-17(24-25)19(20,21)22)15-7-6-14(23-15)12-4-3-5-13(8-12)31(2,27)28/h3-9,23H,10-11H2,1-2H3
InChIKeyHEVULVFVIYOINC-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.83
Rot. Bonds7

About methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 136500857) has the molecular formula C19H18F3N3O4S2 and a molecular weight of 473.50 g/mol. Its IUPAC name is methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID136500857
Molecular FormulaC19H18F3N3O4S2
Molecular Weight473.50 g/mol
Exact Mass473.07
IUPAC Namemethylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCSCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)[nH]1
InChIInChI=1S/C19H18F3N3O4S2/c1-30-11-29-18(26)10-25-16(9-17(24-25)19(20,21)22)15-7-6-14(23-15)12-4-3-5-13(8-12)31(2,27)28/h3-9,23H,10-11H2,1-2H3
InChIKeyHEVULVFVIYOINC-UHFFFAOYSA-N
XLogP3.83
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 136500857) is methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is CSCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)[nH]1.
What is the InChIKey of methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is HEVULVFVIYOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S2/c1-30-11-29-18(26)10-25-16(9-17(24-25)19(20,21)22)15-7-6-14(23-15)12-4-3-5-13(8-12)31(2,27)28/h3-9,23H,10-11H2,1-2H3.
What are the key properties of methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 473.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1H-pyrrol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 136500857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).