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

C27H26ClN5O — CID 156792390

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenylpyrazol-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-phenylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156792390) has the molecular formula C27H26ClN5O and a molecular weight of 471.99 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenylpyrazol-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-phenylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 156792390
• Molecular Formula: C27H26ClN5O
• Molecular Weight: 471.99 g/mol
• Exact Mass: 471.18
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(-c4ccccc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C27H26ClN5O/c1-4-22(34)32-14-27(15-32)11-19(12-27)33-17(3)23(26(31-33)18-8-6-5-7-9-18)24-20-13-29-30-21(20)10-16(2)25(24)28/h4-10,13,19H,1,11-12,14-15H2,2-3H3,(H,29,30)
• InChIKey: NWYMNUYUDBBQTQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.99
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-phenylpyrazol-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-phenylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156792390) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenylpyrazol-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-phenylpyrazol-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-phenylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccccc4)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-phenylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is NWYMNUYUDBBQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O/c1-4-22(34)32-14-27(15-32)11-19(12-27)33-17(3)23(26(31-33)18-8-6-5-7-9-18)24-20-13-29-30-21(20)10-16(2)25(24)28/h4-10,13,19H,1,11-12,14-15H2,2-3H3,(H,29,30).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenylpyrazol-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-phenylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 471.99 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156792390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).