2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

C₂₅H₃₁N₅O — CID 118682254

About 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (PubChem CID 118682254) has the molecular formula C₂₅H₃₁N₅O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
• PubChem CID: 118682254
• Molecular Formula: C₂₅H₃₁N₅O
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.25
• IUPAC Name: 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
• SMILES: O=C(CC1CCCCC1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2
• InChI: InChI=1S/C25H31N5O/c31-25(10-17-4-2-1-3-5-17)30-22-7-9-24(30)20(12-22)16-29-23-8-6-18(11-19(23)15-28-29)21-13-26-27-14-21/h6,8,11,13-15,17,20,22,24H,1-5,7,9-10,12,16H2,(H,26,27)
• InChIKey: HRCRNBMFYRPJEH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?

The IUPAC name of 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (CID 118682254) is 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.

What is the SMILES notation for 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?

The canonical SMILES for 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is O=C(CC1CCCCC1)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]c4)ccc31)C2.

What is the InChIKey of 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?

The InChIKey is HRCRNBMFYRPJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c31-25(10-17-4-2-1-3-5-17)30-22-7-9-24(30)20(12-22)16-29-23-8-6-18(11-19(23)15-28-29)21-13-26-27-14-21/h6,8,11,13-15,17,20,22,24H,1-5,7,9-10,12,16H2,(H,26,27).

What are the key properties of 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?

2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone has a molecular weight of 417.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is sourced from PubChem (CID 118682254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118682254 — identifiers, structure, computed properties (public domain)

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