1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea

C37H41N5O2 — CID 10289929

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea (PubChem CID 10289929) has the molecular formula C37H41N5O2 and a molecular weight of 587.77 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea
• PubChem CID: 10289929
• Molecular Formula: C37H41N5O2
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.33
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CCN4CCOCC4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C37H41N5O2/c1-26-9-15-29(16-10-26)42-35(25-34(40-42)37(2,3)4)39-36(43)38-33-18-17-30(31-7-5-6-8-32(31)33)28-13-11-27(12-14-28)19-20-41-21-23-44-24-22-41/h5-18,25H,19-24H2,1-4H3,(H2,38,39,43)
• InChIKey: KHOJCKYLSONCCN-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	7.82
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-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea (CID 10289929) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CCN4CCOCC4)cc3)c3ccccc23)cc1.

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

The InChIKey is KHOJCKYLSONCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O2/c1-26-9-15-29(16-10-26)42-35(25-34(40-42)37(2,3)4)39-36(43)38-33-18-17-30(31-7-5-6-8-32(31)33)28-13-11-27(12-14-28)19-20-41-21-23-44-24-22-41/h5-18,25H,19-24H2,1-4H3,(H2,38,39,43).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea has a molecular weight of 587.77 g/mol, XLogP of 7.82, 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-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10289929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).