1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide

C30H35N5O3 — CID 20962102

About 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide

1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 20962102) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
• PubChem CID: 20962102
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
• SMILES: CCCCOc1ccc(-c2cc3c(N4CCC(C(=O)NCc5cccc(OC)c5)CC4)nccn3n2)cc1
• InChI: InChI=1S/C30H35N5O3/c1-3-4-18-38-25-10-8-23(9-11-25)27-20-28-29(31-14-17-35(28)33-27)34-15-12-24(13-16-34)30(36)32-21-22-6-5-7-26(19-22)37-2/h5-11,14,17,19-20,24H,3-4,12-13,15-16,18,21H2,1-2H3,(H,32,36)
• InChIKey: WGSORLKURURUSC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 20962102) is 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is CCCCOc1ccc(-c2cc3c(N4CCC(C(=O)NCc5cccc(OC)c5)CC4)nccn3n2)cc1.

What is the InChIKey of 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?

The InChIKey is WGSORLKURURUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-3-4-18-38-25-10-8-23(9-11-25)27-20-28-29(31-14-17-35(28)33-27)34-15-12-24(13-16-34)30(36)32-21-22-6-5-7-26(19-22)37-2/h5-11,14,17,19-20,24H,3-4,12-13,15-16,18,21H2,1-2H3,(H,32,36).

What are the key properties of 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?

1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 20962102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).