5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide

C29H43N5O4 — CID 58355489

About 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide

5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 58355489) has the molecular formula C29H43N5O4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 58355489
• Molecular Formula: C29H43N5O4
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.33
• IUPAC Name: 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnn1-c1ccccc1
• InChI: InChI=1S/C29H43N5O4/c1-22(2)21-33(25-17-23(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)26-20-31-34(24-9-5-4-6-10-24)27(26)11-7-8-14-37-3/h4-6,9-10,20,22-23,25,30H,7-8,11-19,21H2,1-3H3/t23-,25+/m1/s1
• InChIKey: OGFQDQHOSNPXSV-NOZRDPDXSA-N
• XLogP: 2.78
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	2.78
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 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide (CID 58355489) is 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnn1-c1ccccc1.

What is the InChIKey of 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is OGFQDQHOSNPXSV-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H43N5O4/c1-22(2)21-33(25-17-23(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)26-20-31-34(24-9-5-4-6-10-24)27(26)11-7-8-14-37-3/h4-6,9-10,20,22-23,25,30H,7-8,11-19,21H2,1-3H3/t23-,25+/m1/s1.

What are the key properties of 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?

5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 58355489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).