2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol

C28H22ClFN4OS — CID 44593963

About 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol

2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol (PubChem CID 44593963) has the molecular formula C28H22ClFN4OS and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol
• PubChem CID: 44593963
• Molecular Formula: C28H22ClFN4OS
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.12
• IUPAC Name: 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol
• SMILES: CC(C)(O)c1cnc(-c2ccc(-c3nn(-c4ccccc4F)cc3Sc3ccc(Cl)cc3)cc2)cn1
• InChI: InChI=1S/C28H22ClFN4OS/c1-28(2,35)26-16-31-23(15-32-26)18-7-9-19(10-8-18)27-25(36-21-13-11-20(29)12-14-21)17-34(33-27)24-6-4-3-5-22(24)30/h3-17,35H,1-2H3
• InChIKey: QFDASLOTUSDIMU-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol (CID 44593963) is 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol is CC(C)(O)c1cnc(-c2ccc(-c3nn(-c4ccccc4F)cc3Sc3ccc(Cl)cc3)cc2)cn1.

What is the InChIKey of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?

The InChIKey is QFDASLOTUSDIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4OS/c1-28(2,35)26-16-31-23(15-32-26)18-7-9-19(10-8-18)27-25(36-21-13-11-20(29)12-14-21)17-34(33-27)24-6-4-3-5-22(24)30/h3-17,35H,1-2H3.

What are the key properties of 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol?

2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol has a molecular weight of 517.03 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-(2-fluorophenyl)pyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol is sourced from PubChem (CID 44593963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).