1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C29H27ClN8O — CID 156792267

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156792267) has the molecular formula C29H27ClN8O and a molecular weight of 539.04 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 156792267
• Molecular Formula: C29H27ClN8O
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.20
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(-c4ccc(-n5cncn5)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C29H27ClN8O/c1-4-24(39)36-13-29(14-36)10-21(11-29)38-18(3)25(26-22-12-32-34-23(22)9-17(2)27(26)30)28(35-38)19-5-7-20(8-6-19)37-16-31-15-33-37/h4-9,12,15-16,21H,1,10-11,13-14H2,2-3H3,(H,32,34)
• InChIKey: TUPRITQRUGZDCP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 97.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156792267) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccc(-n5cncn5)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.

What is the InChIKey of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is TUPRITQRUGZDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O/c1-4-24(39)36-13-29(14-36)10-21(11-29)38-18(3)25(26-22-12-32-34-23(22)9-17(2)27(26)30)28(35-38)19-5-7-20(8-6-19)37-16-31-15-33-37/h4-9,12,15-16,21H,1,10-11,13-14H2,2-3H3,(H,32,34).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 539.04 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156792267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).