N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H32N8O2 — CID 88951243

About N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 88951243) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 88951243
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(-n2nc(C3CCCN(Cc4ccc(CN)c(C=O)c4)C3)cc2NC(=O)c2cnn3cccnc23)cc1
• InChI: InChI=1S/C31H32N8O2/c1-21-5-9-26(10-6-21)39-29(35-31(41)27-17-34-38-13-3-11-33-30(27)38)15-28(36-39)24-4-2-12-37(19-24)18-22-7-8-23(16-32)25(14-22)20-40/h3,5-11,13-15,17,20,24H,2,4,12,16,18-19,32H2,1H3,(H,35,41)
• InChIKey: UOSIDJZOSRCMND-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 123.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 88951243) is N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCCN(Cc4ccc(CN)c(C=O)c4)C3)cc2NC(=O)c2cnn3cccnc23)cc1.

What is the InChIKey of N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UOSIDJZOSRCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-21-5-9-26(10-6-21)39-29(35-31(41)27-17-34-38-13-3-11-33-30(27)38)15-28(36-39)24-4-2-12-37(19-24)18-22-7-8-23(16-32)25(14-22)20-40/h3,5-11,13-15,17,20,24H,2,4,12,16,18-19,32H2,1H3,(H,35,41).

What are the key properties of N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 548.65 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[4-(aminomethyl)-3-formylphenyl]methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 88951243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).