1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one

C39H36Cl4F2N8OS2 — CID 151066920

About 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one

1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one (PubChem CID 151066920) has the molecular formula C39H36Cl4F2N8OS2 and a molecular weight of 876.71 g/mol. Its IUPAC name is 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one
• PubChem CID: 151066920
• Molecular Formula: C39H36Cl4F2N8OS2
• Molecular Weight: 876.71 g/mol
• Exact Mass: 874.12
• IUPAC Name: 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one
• SMILES: O=C(C(Cn1cc(Cl)c(-c2ccc(Cl)s2)n1)N1CCN(c2ccc(F)cc2)CC1)C(Cn1cc(Cl)c(-c2ccc(Cl)s2)n1)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C39H36Cl4F2N8OS2/c40-29-21-52(46-37(29)33-9-11-35(42)55-33)23-31(50-17-13-48(14-18-50)27-5-1-25(44)2-6-27)39(54)32(24-53-22-30(41)38(47-53)34-10-12-36(43)56-34)51-19-15-49(16-20-51)28-7-3-26(45)4-8-28/h1-12,21-22,31-32H,13-20,23-24H2
• InChIKey: MHHYTDOLPLBUOJ-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 65.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.71
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one?

The IUPAC name of 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one (CID 151066920) is 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one.

What is the SMILES notation for 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one?

The canonical SMILES for 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one is O=C(C(Cn1cc(Cl)c(-c2ccc(Cl)s2)n1)N1CCN(c2ccc(F)cc2)CC1)C(Cn1cc(Cl)c(-c2ccc(Cl)s2)n1)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one?

The InChIKey is MHHYTDOLPLBUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl4F2N8OS2/c40-29-21-52(46-37(29)33-9-11-35(42)55-33)23-31(50-17-13-48(14-18-50)27-5-1-25(44)2-6-27)39(54)32(24-53-22-30(41)38(47-53)34-10-12-36(43)56-34)51-19-15-49(16-20-51)28-7-3-26(45)4-8-28/h1-12,21-22,31-32H,13-20,23-24H2.

What are the key properties of 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one?

1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one has a molecular weight of 876.71 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-bis[4-chloro-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 151066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).