1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one

C37H46Cl4N8O3 — CID 151942899

About 1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one

1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one (PubChem CID 151942899) has the molecular formula C37H46Cl4N8O3 and a molecular weight of 792.64 g/mol. Its IUPAC name is 1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one
• PubChem CID: 151942899
• Molecular Formula: C37H46Cl4N8O3
• Molecular Weight: 792.64 g/mol
• Exact Mass: 790.24
• IUPAC Name: 1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one
• SMILES: COc1cc(N2CCN(C(Cn3nc(C)c(Cl)c3C)C(=O)C(Cn3nc(C)c(Cl)c3C)N3CCN(c4ccc(Cl)c(OC)c4)CC3)CC2)ccc1Cl
• InChI: InChI=1S/C37H46Cl4N8O3/c1-23-35(40)25(3)48(42-23)21-31(46-15-11-44(12-16-46)27-7-9-29(38)33(19-27)51-5)37(50)32(22-49-26(4)36(41)24(2)43-49)47-17-13-45(14-18-47)28-8-10-30(39)34(20-28)52-6/h7-10,19-20,31-32H,11-18,21-22H2,1-6H3
• InChIKey: TVAUGOUNMFKCEO-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 84.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.64
LogP ≤ 5	6.59
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-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one?

The IUPAC name of 1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one (CID 151942899) is 1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one.

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

The canonical SMILES for 1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one is COc1cc(N2CCN(C(Cn3nc(C)c(Cl)c3C)C(=O)C(Cn3nc(C)c(Cl)c3C)N3CCN(c4ccc(Cl)c(OC)c4)CC3)CC2)ccc1Cl.

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

The InChIKey is TVAUGOUNMFKCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl4N8O3/c1-23-35(40)25(3)48(42-23)21-31(46-15-11-44(12-16-46)27-7-9-29(38)33(19-27)51-5)37(50)32(22-49-26(4)36(41)24(2)43-49)47-17-13-45(14-18-47)28-8-10-30(39)34(20-28)52-6/h7-10,19-20,31-32H,11-18,21-22H2,1-6H3.

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

1,5-bis(4-chloro-3,5-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one has a molecular weight of 792.64 g/mol, XLogP of 6.59, 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-dimethylpyrazol-1-yl)-2,4-bis[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 151942899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).