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

C25H23ClN6O — CID 156792269

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

1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156792269) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 156792269
• Molecular Formula: C25H23ClN6O
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.16
• IUPAC Name: 1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)ccc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C25H23ClN6O/c1-3-21(33)31-13-25(14-31)9-17(10-25)32-15(2)22(24(30-32)16-5-4-8-27-11-16)23-18-12-28-29-20(18)7-6-19(23)26/h3-8,11-12,17H,1,9-10,13-14H2,2H3,(H,28,29)
• InChIKey: GPSWEICMVSMBQY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156792269) is 1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-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-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)ccc5[nH]ncc45)c3C)C2)C1.

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

The InChIKey is GPSWEICMVSMBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-3-21(33)31-13-25(14-31)9-17(10-25)32-15(2)22(24(30-32)16-5-4-8-27-11-16)23-18-12-28-29-20(18)7-6-19(23)26/h3-8,11-12,17H,1,9-10,13-14H2,2H3,(H,28,29).

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

1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 458.95 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156792269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).