1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine

C32H31Cl2N7O3 — CID 12876934

About 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine

1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine (PubChem CID 12876934) has the molecular formula C32H31Cl2N7O3 and a molecular weight of 632.55 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine.

Molecular Properties

• Compound Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine
• PubChem CID: 12876934
• Molecular Formula: C32H31Cl2N7O3
• Molecular Weight: 632.55 g/mol
• Exact Mass: 631.19
• IUPAC Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine
• SMILES: Clc1ccc(C2(Cn3cncn3)OCC(COc3ccc(N4CCN(c5ccc(-n6cccn6)cc5)CC4)cc3)O2)c(Cl)c1
• InChI: InChI=1S/C32H31Cl2N7O3/c33-24-2-11-30(31(34)18-24)32(21-40-23-35-22-37-40)43-20-29(44-32)19-42-28-9-7-26(8-10-28)39-16-14-38(15-17-39)25-3-5-27(6-4-25)41-13-1-12-36-41/h1-13,18,22-23,29H,14-17,19-21H2
• InChIKey: HTUHYJRZRAMDBL-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 82.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine?

The IUPAC name of 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine (CID 12876934) is 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine.

What is the SMILES notation for 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine?

The canonical SMILES for 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine is Clc1ccc(C2(Cn3cncn3)OCC(COc3ccc(N4CCN(c5ccc(-n6cccn6)cc5)CC4)cc3)O2)c(Cl)c1.

What is the InChIKey of 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine?

The InChIKey is HTUHYJRZRAMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N7O3/c33-24-2-11-30(31(34)18-24)32(21-40-23-35-22-37-40)43-20-29(44-32)19-42-28-9-7-26(8-10-28)39-16-14-38(15-17-39)25-3-5-27(6-4-25)41-13-1-12-36-41/h1-13,18,22-23,29H,14-17,19-21H2.

What are the key properties of 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine?

1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine has a molecular weight of 632.55 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-pyrazol-1-ylphenyl)piperazine is sourced from PubChem (CID 12876934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).