(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone

C18H17BrN2O2S — CID 142316064

IUPAC(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone
SMILESCc1ccccc1CSc1ccc(C(=O)n2nc(C)c(Br)c2C)o1
InChIInChI=1S/C18H17BrN2O2S/c1-11-6-4-5-7-14(11)10-24-16-9-8-15(23-16)18(22)21-13(3)17(19)12(2)20-21/h4-9H,10H2,1-3H3
InChIKeyYNIQXFRECBQEGL-UHFFFAOYSA-N
MW405.32 g/mol
LogP5.14
Rot. Bonds4

About (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone

(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone (PubChem CID 142316064) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone
PubChem CID142316064
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone
SMILESCc1ccccc1CSc1ccc(C(=O)n2nc(C)c(Br)c2C)o1
InChIInChI=1S/C18H17BrN2O2S/c1-11-6-4-5-7-14(11)10-24-16-9-8-15(23-16)18(22)21-13(3)17(19)12(2)20-21/h4-9H,10H2,1-3H3
InChIKeyYNIQXFRECBQEGL-UHFFFAOYSA-N
XLogP5.14
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone?
The IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone (CID 142316064) is (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone.
What is the SMILES notation for (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone?
The canonical SMILES for (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone is Cc1ccccc1CSc1ccc(C(=O)n2nc(C)c(Br)c2C)o1.
What is the InChIKey of (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone?
The InChIKey is YNIQXFRECBQEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-11-6-4-5-7-14(11)10-24-16-9-8-15(23-16)18(22)21-13(3)17(19)12(2)20-21/h4-9H,10H2,1-3H3.
What are the key properties of (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone?
(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone has a molecular weight of 405.32 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone is sourced from PubChem (CID 142316064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).