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

C23H20BrN3O2S — CID 1002550

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)o2)c(C)c1Br
InChIInChI=1S/C23H20BrN3O2S/c1-15-22(24)16(2)27(26-15)14-17-12-13-20(29-17)23(28)25-19-10-6-7-11-21(19)30-18-8-4-3-5-9-18/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyCLDNZKRUHYHQED-UHFFFAOYSA-N
MW482.40 g/mol
LogP6.31
Rot. Bonds6

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide (PubChem CID 1002550) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
PubChem CID1002550
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)o2)c(C)c1Br
InChIInChI=1S/C23H20BrN3O2S/c1-15-22(24)16(2)27(26-15)14-17-12-13-20(29-17)23(28)25-19-10-6-7-11-21(19)30-18-8-4-3-5-9-18/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyCLDNZKRUHYHQED-UHFFFAOYSA-N
XLogP6.31
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 56.31
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-phenylsulfanylphenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide (CID 1002550) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)o2)c(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide?
The InChIKey is CLDNZKRUHYHQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-15-22(24)16(2)27(26-15)14-17-12-13-20(29-17)23(28)25-19-10-6-7-11-21(19)30-18-8-4-3-5-9-18/h3-13H,14H2,1-2H3,(H,25,28).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide has a molecular weight of 482.40 g/mol, XLogP of 6.31, 6 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-phenylsulfanylphenyl)furan-2-carboxamide is sourced from PubChem (CID 1002550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).