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

C36H39N5O2 — CID 10289843

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea (PubChem CID 10289843) has the molecular formula C36H39N5O2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea
• PubChem CID: 10289843
• Molecular Formula: C36H39N5O2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.31
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccc(CN4CCOCC4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C36H39N5O2/c1-25-12-14-28(15-13-25)41-34(23-33(39-41)36(2,3)4)38-35(42)37-32-17-16-29(30-10-5-6-11-31(30)32)27-9-7-8-26(22-27)24-40-18-20-43-21-19-40/h5-17,22-23H,18-21,24H2,1-4H3,(H2,37,38,42)
• InChIKey: BMXNQGASYHVGST-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	7.77
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-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea (CID 10289843) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccc(CN4CCOCC4)c3)c3ccccc23)cc1.

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

The InChIKey is BMXNQGASYHVGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O2/c1-25-12-14-28(15-13-25)41-34(23-33(39-41)36(2,3)4)38-35(42)37-32-17-16-29(30-10-5-6-11-31(30)32)27-9-7-8-26(22-27)24-40-18-20-43-21-19-40/h5-17,22-23H,18-21,24H2,1-4H3,(H2,37,38,42).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea has a molecular weight of 573.74 g/mol, XLogP of 7.77, 6 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-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10289843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).