1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea

C31H32N4O3S — CID 15959476

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea (PubChem CID 15959476) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea
• PubChem CID: 15959476
• Molecular Formula: C31H32N4O3S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCC3=CS(=O)C=C3)c3ccccc23)cc1
• InChI: InChI=1S/C31H32N4O3S/c1-21-9-11-23(12-10-21)35-29(19-28(34-35)31(2,3)4)33-30(36)32-26-13-14-27(25-8-6-5-7-24(25)26)38-17-15-22-16-18-39(37)20-22/h5-14,16,18-20H,15,17H2,1-4H3,(H2,32,33,36)
• InChIKey: LOBDKGBEZVCPAA-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea (CID 15959476) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCC3=CS(=O)C=C3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea?

The InChIKey is LOBDKGBEZVCPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-21-9-11-23(12-10-21)35-29(19-28(34-35)31(2,3)4)33-30(36)32-26-13-14-27(25-8-6-5-7-24(25)26)38-17-15-22-16-18-39(37)20-22/h5-14,16,18-20H,15,17H2,1-4H3,(H2,32,33,36).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea has a molecular weight of 540.69 g/mol, XLogP of 7.20, 7 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-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 15959476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).