1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide

C32H28N6O2S2 — CID 4048100

About 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide

1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 4048100) has the molecular formula C32H28N6O2S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide
• PubChem CID: 4048100
• Molecular Formula: C32H28N6O2S2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.17
• IUPAC Name: 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide
• SMILES: O=C(NCCCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1cn(-c2ccccc2)nc1-c1cccs1
• InChI: InChI=1S/C32H28N6O2S2/c39-31(25-21-37(23-11-3-1-4-12-23)35-29(25)27-15-9-19-41-27)33-17-7-8-18-34-32(40)26-22-38(24-13-5-2-6-14-24)36-30(26)28-16-10-20-42-28/h1-6,9-16,19-22H,7-8,17-18H2,(H,33,39)(H,34,40)
• InChIKey: UIXFOAINRUFSFC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide?

The IUPAC name of 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide (CID 4048100) is 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide.

What is the SMILES notation for 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide?

The canonical SMILES for 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide is O=C(NCCCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1cn(-c2ccccc2)nc1-c1cccs1.

What is the InChIKey of 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide?

The InChIKey is UIXFOAINRUFSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2S2/c39-31(25-21-37(23-11-3-1-4-12-23)35-29(25)27-15-9-19-41-27)33-17-7-8-18-34-32(40)26-22-38(24-13-5-2-6-14-24)36-30(26)28-16-10-20-42-28/h1-6,9-16,19-22H,7-8,17-18H2,(H,33,39)(H,34,40).

What are the key properties of 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide?

1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 592.75 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 4048100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).