3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate

C33H34N4O4 — CID 155664578

About 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate

3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate (PubChem CID 155664578) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate.

Molecular Properties

• Compound Name: 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate
• PubChem CID: 155664578
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CCCOC(=O)c3ccco3)c3ccccc23)cc1
• InChI: InChI=1S/C33H34N4O4/c1-22-13-16-24(17-14-22)37-30(21-29(36-37)33(2,3)4)35-32(39)34-27-18-15-23(25-10-5-6-11-26(25)27)9-7-20-41-31(38)28-12-8-19-40-28/h5-6,8,10-19,21H,7,9,20H2,1-4H3,(H2,34,35,39)
• InChIKey: QTLXUAUINZEGAE-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate?

The IUPAC name of 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate (CID 155664578) is 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate.

What is the SMILES notation for 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate?

The canonical SMILES for 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CCCOC(=O)c3ccco3)c3ccccc23)cc1.

What is the InChIKey of 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate?

The InChIKey is QTLXUAUINZEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-22-13-16-24(17-14-22)37-30(21-29(36-37)33(2,3)4)35-32(39)34-27-18-15-23(25-10-5-6-11-26(25)27)9-7-20-41-31(38)28-12-8-19-40-28/h5-6,8,10-19,21H,7,9,20H2,1-4H3,(H2,34,35,39).

What are the key properties of 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate?

3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]propyl furan-2-carboxylate is sourced from PubChem (CID 155664578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).