methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate

C19H18F3N3O5S — CID 2812006

IUPACmethyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1c(-c2ccccc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H18F3N3O5S/c1-10-13(18(26)29-4)15(11(2)30-10)31(27,28)24-17-14(12-8-6-5-7-9-12)16(19(20,21)22)23-25(17)3/h5-9,24H,1-4H3
InChIKeyBVDGVNLALOBQMF-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.90
Rot. Bonds5

About methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate

methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate (PubChem CID 2812006) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate
PubChem CID2812006
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Namemethyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1c(-c2ccccc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H18F3N3O5S/c1-10-13(18(26)29-4)15(11(2)30-10)31(27,28)24-17-14(12-8-6-5-7-9-12)16(19(20,21)22)23-25(17)3/h5-9,24H,1-4H3
InChIKeyBVDGVNLALOBQMF-UHFFFAOYSA-N
XLogP3.90
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate (CID 2812006) is methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1c(-c2ccccc2)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate?
The InChIKey is BVDGVNLALOBQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-10-13(18(26)29-4)15(11(2)30-10)31(27,28)24-17-14(12-8-6-5-7-9-12)16(19(20,21)22)23-25(17)3/h5-9,24H,1-4H3.
What are the key properties of methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate?
methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate has a molecular weight of 457.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]sulfamoyl]furan-3-carboxylate is sourced from PubChem (CID 2812006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).