5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide

C29H35N7O2 — CID 129259138

About 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide

5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 129259138) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide
• PubChem CID: 129259138
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CCCC(n2nc(-c3cn(Cc4cccc(C5CC5)c4)nc3C)c(C(N)=O)c2N)CCC1
• InChI: InChI=1S/C29H35N7O2/c1-3-7-25(37)34-14-5-10-23(11-6-15-34)36-28(30)26(29(31)38)27(33-36)24-18-35(32-19(24)2)17-20-8-4-9-22(16-20)21-12-13-21/h4,8-9,16,18,21,23H,5-6,10-15,17,30H2,1-2H3,(H2,31,38)
• InChIKey: RWXXGFQOAFKEJN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 125.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide (CID 129259138) is 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCCC(n2nc(-c3cn(Cc4cccc(C5CC5)c4)nc3C)c(C(N)=O)c2N)CCC1.

What is the InChIKey of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide?

The InChIKey is RWXXGFQOAFKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-3-7-25(37)34-14-5-10-23(11-6-15-34)36-28(30)26(29(31)38)27(33-36)24-18-35(32-19(24)2)17-20-8-4-9-22(16-20)21-12-13-21/h4,8-9,16,18,21,23H,5-6,10-15,17,30H2,1-2H3,(H2,31,38).

What are the key properties of 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide?

5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129259138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).