(5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C22H31N5O — CID 46969088

About (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

(5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 46969088) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 46969088
• Molecular Formula: C22H31N5O
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.25
• IUPAC Name: (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
• SMILES: CC(C)(C)C1CCc2[nH]nc(C(=O)N3CCN(Cc4ccccn4)CC3)c2C1
• InChI: InChI=1S/C22H31N5O/c1-22(2,3)16-7-8-19-18(14-16)20(25-24-19)21(28)27-12-10-26(11-13-27)15-17-6-4-5-9-23-17/h4-6,9,16H,7-8,10-15H2,1-3H3,(H,24,25)
• InChIKey: HQFDTJQBQIMLNP-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.52
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

The IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 46969088) is (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

What is the SMILES notation for (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

The canonical SMILES for (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is CC(C)(C)C1CCc2[nH]nc(C(=O)N3CCN(Cc4ccccn4)CC3)c2C1.

What is the InChIKey of (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is HQFDTJQBQIMLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-22(2,3)16-7-8-19-18(14-16)20(25-24-19)21(28)27-12-10-26(11-13-27)15-17-6-4-5-9-23-17/h4-6,9,16H,7-8,10-15H2,1-3H3,(H,24,25).

What are the key properties of (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?

(5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46969088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).