5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole

C31H29Cl2N9 — CID 176947165

About 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole

5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole (PubChem CID 176947165) has the molecular formula C31H29Cl2N9 and a molecular weight of 598.54 g/mol. Its IUPAC name is 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole.

Molecular Properties

• Compound Name: 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole
• PubChem CID: 176947165
• Molecular Formula: C31H29Cl2N9
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.19
• IUPAC Name: 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole
• SMILES: C=C(N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1)n1ccnc1Cl
• InChI: InChI=1S/C31H29Cl2N9/c1-17-9-24-23(14-35-37-24)27(28(17)32)26-18(2)42(38-29(26)20-5-6-25-21(10-20)13-36-39(25)4)22-11-31(12-22)15-40(16-31)19(3)41-8-7-34-30(41)33/h5-10,13-14,22H,3,11-12,15-16H2,1-2,4H3,(H,35,37)
• InChIKey: QTLWYAAAHKAMKD-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 85.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole?

The IUPAC name of 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole (CID 176947165) is 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole.

What is the SMILES notation for 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole?

The canonical SMILES for 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole is C=C(N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1)n1ccnc1Cl.

What is the InChIKey of 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole?

The InChIKey is QTLWYAAAHKAMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N9/c1-17-9-24-23(14-35-37-24)27(28(17)32)26-18(2)42(38-29(26)20-5-6-25-21(10-20)13-36-39(25)4)22-11-31(12-22)15-40(16-31)19(3)41-8-7-34-30(41)33/h5-10,13-14,22H,3,11-12,15-16H2,1-2,4H3,(H,35,37).

What are the key properties of 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole?

5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole has a molecular weight of 598.54 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole is sourced from PubChem (CID 176947165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).