N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H28N8OS — CID 88951221

About N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 88951221) has the molecular formula C28H28N8OS and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 88951221
• Molecular Formula: C28H28N8OS
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(-n2nc(C3CCN(Sc4ccccc4N)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
• InChI: InChI=1S/C28H28N8OS/c1-19-7-9-21(10-8-19)36-26(32-28(37)22-18-31-35-14-4-13-30-27(22)35)17-24(33-36)20-11-15-34(16-12-20)38-25-6-3-2-5-23(25)29/h2-10,13-14,17-18,20H,11-12,15-16,29H2,1H3,(H,32,37)
• InChIKey: CSFBZZSXCSZOEK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 106.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 88951221) is N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(Sc4ccccc4N)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.

What is the InChIKey of N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is CSFBZZSXCSZOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8OS/c1-19-7-9-21(10-8-19)36-26(32-28(37)22-18-31-35-14-4-13-30-27(22)35)17-24(33-36)20-11-15-34(16-12-20)38-25-6-3-2-5-23(25)29/h2-10,13-14,17-18,20H,11-12,15-16,29H2,1H3,(H,32,37).

What are the key properties of N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 524.65 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 88951221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).