1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol

C22H19IN4OS — CID 70249052

IUPAC1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol
SMILESCc1ccc(-n2cc(Sc3ccc(I)cc3)c(-c3cnc(C(C)O)cn3)n2)cc1
InChIInChI=1S/C22H19IN4OS/c1-14-3-7-17(8-4-14)27-13-21(29-18-9-5-16(23)6-10-18)22(26-27)20-12-24-19(11-25-20)15(2)28/h3-13,15,28H,1-2H3
InChIKeyDFALYLQJPBFHEA-UHFFFAOYSA-N
MW514.39 g/mol
LogP5.45
Rot. Bonds5

About 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol

1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol (PubChem CID 70249052) has the molecular formula C22H19IN4OS and a molecular weight of 514.39 g/mol. Its IUPAC name is 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol
PubChem CID70249052
Molecular FormulaC22H19IN4OS
Molecular Weight514.39 g/mol
Exact Mass514.03
IUPAC Name1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol
SMILESCc1ccc(-n2cc(Sc3ccc(I)cc3)c(-c3cnc(C(C)O)cn3)n2)cc1
InChIInChI=1S/C22H19IN4OS/c1-14-3-7-17(8-4-14)27-13-21(29-18-9-5-16(23)6-10-18)22(26-27)20-12-24-19(11-25-20)15(2)28/h3-13,15,28H,1-2H3
InChIKeyDFALYLQJPBFHEA-UHFFFAOYSA-N
XLogP5.45
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol?
The IUPAC name of 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol (CID 70249052) is 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol.
What is the SMILES notation for 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol?
The canonical SMILES for 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol is Cc1ccc(-n2cc(Sc3ccc(I)cc3)c(-c3cnc(C(C)O)cn3)n2)cc1.
What is the InChIKey of 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol?
The InChIKey is DFALYLQJPBFHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN4OS/c1-14-3-7-17(8-4-14)27-13-21(29-18-9-5-16(23)6-10-18)22(26-27)20-12-24-19(11-25-20)15(2)28/h3-13,15,28H,1-2H3.
What are the key properties of 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol?
1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol has a molecular weight of 514.39 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol is sourced from PubChem (CID 70249052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).