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

C30H29ClN6O2 — CID 166026493

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

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one (PubChem CID 166026493) has the molecular formula C30H29ClN6O2 and a molecular weight of 541.06 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one
• PubChem CID: 166026493
• Molecular Formula: C30H29ClN6O2
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.20
• IUPAC Name: 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(-c4ccc(N5CCC5=O)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C30H29ClN6O2/c1-4-24(38)35-15-30(16-35)12-21(13-30)37-18(3)26(27-22-14-32-33-23(22)11-17(2)28(27)31)29(34-37)19-5-7-20(8-6-19)36-10-9-25(36)39/h4-8,11,14,21H,1,9-10,12-13,15-16H2,2-3H3,(H,32,33)
• InChIKey: ZDXBTYIAQLFXJD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	5.45
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-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one?

The IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one (CID 166026493) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one.

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

The canonical SMILES for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccc(N5CCC5=O)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.

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

The InChIKey is ZDXBTYIAQLFXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2/c1-4-24(38)35-15-30(16-35)12-21(13-30)37-18(3)26(27-22-14-32-33-23(22)11-17(2)28(27)31)29(34-37)19-5-7-20(8-6-19)36-10-9-25(36)39/h4-8,11,14,21H,1,9-10,12-13,15-16H2,2-3H3,(H,32,33).

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

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one has a molecular weight of 541.06 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]phenyl]azetidin-2-one is sourced from PubChem (CID 166026493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).