5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide

C18H18BrN3O2S — CID 1225513

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1
InChIInChI=1S/C18H18BrN3O2S/c1-11-17(19)12(2)22(21-11)10-13-8-9-15(24-13)18(23)20-14-6-4-5-7-16(14)25-3/h4-9H,10H2,1-3H3,(H,20,23)
InChIKeyOPMUGBPSBNFAPZ-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.88
Rot. Bonds5

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide (PubChem CID 1225513) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide
PubChem CID1225513
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide
SMILESCSc1ccccc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1
InChIInChI=1S/C18H18BrN3O2S/c1-11-17(19)12(2)22(21-11)10-13-8-9-15(24-13)18(23)20-14-6-4-5-7-16(14)25-3/h4-9H,10H2,1-3H3,(H,20,23)
InChIKeyOPMUGBPSBNFAPZ-UHFFFAOYSA-N
XLogP4.88
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide (CID 1225513) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide is CSc1ccccc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide?
The InChIKey is OPMUGBPSBNFAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-11-17(19)12(2)22(21-11)10-13-8-9-15(24-13)18(23)20-14-6-4-5-7-16(14)25-3/h4-9H,10H2,1-3H3,(H,20,23).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide has a molecular weight of 420.33 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)furan-2-carboxamide is sourced from PubChem (CID 1225513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).