[2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C29H32ClN5O2 — CID 46079805

About [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 46079805) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 46079805
• Molecular Formula: C29H32ClN5O2
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.22
• IUPAC Name: [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• SMILES: CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3cc(C(C)(C)C)nn23)CC1
• InChI: InChI=1S/C29H32ClN5O2/c1-5-37-25-13-9-8-12-23(25)33-14-16-34(17-15-33)28(36)24-18-22(20-10-6-7-11-21(20)30)31-27-19-26(29(2,3)4)32-35(24)27/h6-13,18-19H,5,14-17H2,1-4H3
• InChIKey: MPNSDWMRVHXQEH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 62.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 46079805) is [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3cc(C(C)(C)C)nn23)CC1.

What is the InChIKey of [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is MPNSDWMRVHXQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c1-5-37-25-13-9-8-12-23(25)33-14-16-34(17-15-33)28(36)24-18-22(20-10-6-7-11-21(20)30)31-27-19-26(29(2,3)4)32-35(24)27/h6-13,18-19H,5,14-17H2,1-4H3.

What are the key properties of [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

[2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 518.06 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46079805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).