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

C29H30ClN7O — CID 177000164

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

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 177000164) has the molecular formula C29H30ClN7O and a molecular weight of 528.06 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-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)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 177000164
• Molecular Formula: C29H30ClN7O
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.22
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(N3N=C(c4ccc5c(cnn5C)c4)C(c4c(Cl)c(C)cc5[nH]ncc45)C3C)C2)C1
• InChI: InChI=1S/C29H30ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h5-9,12-13,17,20,25H,1,10-11,14-15H2,2-4H3,(H,31,33)
• InChIKey: BYBXQXXHAZQZOP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 82.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-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)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 177000164) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-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)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-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)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(N3N=C(c4ccc5c(cnn5C)c4)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)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is BYBXQXXHAZQZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h5-9,12-13,17,20,25H,1,10-11,14-15H2,2-4H3,(H,31,33).

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

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 528.06 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-methyl-5-(1-methylindazol-5-yl)-3,4-dihydropyrazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 177000164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).