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

C35H37N5O2 — CID 10196566

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea (PubChem CID 10196566) has the molecular formula C35H37N5O2 and a molecular weight of 559.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea
• PubChem CID: 10196566
• Molecular Formula: C35H37N5O2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.29
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(N4CCOCC4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C35H37N5O2/c1-24-9-13-27(14-10-24)40-33(23-32(38-40)35(2,3)4)37-34(41)36-31-18-17-28(29-7-5-6-8-30(29)31)25-11-15-26(16-12-25)39-19-21-42-22-20-39/h5-18,23H,19-22H2,1-4H3,(H2,36,37,41)
• InChIKey: VGXFLFBXAFHANE-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	7.78
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-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea (CID 10196566) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(N4CCOCC4)cc3)c3ccccc23)cc1.

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

The InChIKey is VGXFLFBXAFHANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O2/c1-24-9-13-27(14-10-24)40-33(23-32(38-40)35(2,3)4)37-34(41)36-31-18-17-28(29-7-5-6-8-30(29)31)25-11-15-26(16-12-25)39-19-21-42-22-20-39/h5-18,23H,19-22H2,1-4H3,(H2,36,37,41).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea has a molecular weight of 559.71 g/mol, XLogP of 7.78, 5 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-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea is sourced from PubChem (CID 10196566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).