5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide

C21H23BrFN3O5S — CID 3834200

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide
SMILESCCCS(=O)(=O)N(C(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1)c1ccc(OC)c(F)c1
InChIInChI=1S/C21H23BrFN3O5S/c1-5-10-32(28,29)26(15-6-8-18(30-4)17(23)11-15)21(27)19-9-7-16(31-19)12-25-14(3)20(22)13(2)24-25/h6-9,11H,5,10,12H2,1-4H3
InChIKeyUIKQHPCVHCRLRT-UHFFFAOYSA-N
MW528.40 g/mol
LogP4.44
Rot. Bonds8

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide (PubChem CID 3834200) has the molecular formula C21H23BrFN3O5S and a molecular weight of 528.40 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide
PubChem CID3834200
Molecular FormulaC21H23BrFN3O5S
Molecular Weight528.40 g/mol
Exact Mass527.05
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide
SMILESCCCS(=O)(=O)N(C(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1)c1ccc(OC)c(F)c1
InChIInChI=1S/C21H23BrFN3O5S/c1-5-10-32(28,29)26(15-6-8-18(30-4)17(23)11-15)21(27)19-9-7-16(31-19)12-25-14(3)20(22)13(2)24-25/h6-9,11H,5,10,12H2,1-4H3
InChIKeyUIKQHPCVHCRLRT-UHFFFAOYSA-N
XLogP4.44
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide (CID 3834200) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide is CCCS(=O)(=O)N(C(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1)c1ccc(OC)c(F)c1.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide?
The InChIKey is UIKQHPCVHCRLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O5S/c1-5-10-32(28,29)26(15-6-8-18(30-4)17(23)11-15)21(27)19-9-7-16(31-19)12-25-14(3)20(22)13(2)24-25/h6-9,11H,5,10,12H2,1-4H3.
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide has a molecular weight of 528.40 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide is sourced from PubChem (CID 3834200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).