1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea

C27H32N4O3S — CID 87962355

About 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea

1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea (PubChem CID 87962355) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea
• PubChem CID: 87962355
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(OC(C=O)C3CCSC3)c3ccccc23)n(C2CC2)n1
• InChI: InChI=1S/C27H32N4O3S/c1-27(2,3)24-14-25(31(30-24)18-8-9-18)29-26(33)28-21-10-11-22(20-7-5-4-6-19(20)21)34-23(15-32)17-12-13-35-16-17/h4-7,10-11,14-15,17-18,23H,8-9,12-13,16H2,1-3H3,(H2,28,29,33)
• InChIKey: NDFMAWVHNYHAEM-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea (CID 87962355) is 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OC(C=O)C3CCSC3)c3ccccc23)n(C2CC2)n1.

What is the InChIKey of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea?

The InChIKey is NDFMAWVHNYHAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-27(2,3)24-14-25(31(30-24)18-8-9-18)29-26(33)28-21-10-11-22(20-7-5-4-6-19(20)21)34-23(15-32)17-12-13-35-16-17/h4-7,10-11,14-15,17-18,23H,8-9,12-13,16H2,1-3H3,(H2,28,29,33).

What are the key properties of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea?

1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea has a molecular weight of 492.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 87962355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).