1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea

C33H35N5O2 — CID 91571219

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea (PubChem CID 91571219) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea
• PubChem CID: 91571219
• Molecular Formula: C33H35N5O2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.28
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCCc3cccnc3)c3ccccc23)cc1
• InChI: InChI=1S/C33H35N5O2/c1-23-13-15-25(16-14-23)38-31(21-30(37-38)33(2,3)4)36-32(39)35-28-17-18-29(27-12-6-5-11-26(27)28)40-20-8-10-24-9-7-19-34-22-24/h5-7,9,11-19,21-22H,8,10,20H2,1-4H3,(H2,35,36,39)
• InChIKey: ASGRXQPKGOUDDA-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea (CID 91571219) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCCc3cccnc3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea?

The InChIKey is ASGRXQPKGOUDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-23-13-15-25(16-14-23)38-31(21-30(37-38)33(2,3)4)36-32(39)35-28-17-18-29(27-12-6-5-11-26(27)28)40-20-8-10-24-9-7-19-34-22-24/h5-7,9,11-19,21-22H,8,10,20H2,1-4H3,(H2,35,36,39).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea has a molecular weight of 533.68 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 91571219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).