4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole

C25H27ClN6O2 — CID 67709843

About 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole

4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole (PubChem CID 67709843) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole.

Molecular Properties

• Compound Name: 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
• PubChem CID: 67709843
• Molecular Formula: C25H27ClN6O2
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.19
• IUPAC Name: 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
• SMILES: CCc1nn(Cc2cnc[nH]2)c2cc3c(c(N4CCN(c5cccc(Cl)c5C)CC4)c12)OCO3
• InChI: InChI=1S/C25H27ClN6O2/c1-3-19-23-21(32(29-19)13-17-12-27-14-28-17)11-22-25(34-15-33-22)24(23)31-9-7-30(8-10-31)20-6-4-5-18(26)16(20)2/h4-6,11-12,14H,3,7-10,13,15H2,1-2H3,(H,27,28)
• InChIKey: NJXZWHDRUNKCIG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?

The IUPAC name of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole (CID 67709843) is 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole.

What is the SMILES notation for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?

The canonical SMILES for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole is CCc1nn(Cc2cnc[nH]2)c2cc3c(c(N4CCN(c5cccc(Cl)c5C)CC4)c12)OCO3.

What is the InChIKey of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?

The InChIKey is NJXZWHDRUNKCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-3-19-23-21(32(29-19)13-17-12-27-14-28-17)11-22-25(34-15-33-22)24(23)31-9-7-30(8-10-31)20-6-4-5-18(26)16(20)2/h4-6,11-12,14H,3,7-10,13,15H2,1-2H3,(H,27,28).

What are the key properties of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?

4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole has a molecular weight of 478.98 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole is sourced from PubChem (CID 67709843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).