methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

C22H16F3N3O5S — CID 20601457

IUPACmethyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1
InChIInChI=1S/C22H16F3N3O5S/c1-32-21(29)16-10-13(5-7-15(16)18-4-3-9-33-18)17-11-19(22(23,24)25)27-28(17)20-8-6-14(12-26-20)34(2,30)31/h3-12H,1-2H3
InChIKeyUSFPEOFASQVBMC-UHFFFAOYSA-N
MW491.45 g/mol
LogP4.40
Rot. Bonds5

About methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 20601457) has the molecular formula C22H16F3N3O5S and a molecular weight of 491.45 g/mol. Its IUPAC name is methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
PubChem CID20601457
Molecular FormulaC22H16F3N3O5S
Molecular Weight491.45 g/mol
Exact Mass491.08
IUPAC Namemethyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1
InChIInChI=1S/C22H16F3N3O5S/c1-32-21(29)16-10-13(5-7-15(16)18-4-3-9-33-18)17-11-19(22(23,24)25)27-28(17)20-8-6-14(12-26-20)34(2,30)31/h3-12H,1-2H3
InChIKeyUSFPEOFASQVBMC-UHFFFAOYSA-N
XLogP4.40
TPSA104.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The IUPAC name of methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 20601457) is methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is COC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1.
What is the InChIKey of methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The InChIKey is USFPEOFASQVBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O5S/c1-32-21(29)16-10-13(5-7-15(16)18-4-3-9-33-18)17-11-19(22(23,24)25)27-28(17)20-8-6-14(12-26-20)34(2,30)31/h3-12H,1-2H3.
What are the key properties of methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 491.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 20601457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).