1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea

C33H37N7O2 — CID 90823270

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea (PubChem CID 90823270) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea
• PubChem CID: 90823270
• Molecular Formula: C33H37N7O2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.30
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ncc(CN4CCOCC4)[nH]3)c3ccccc23)cc1
• InChI: InChI=1S/C33H37N7O2/c1-22-9-11-24(12-10-22)40-30(19-29(38-40)33(2,3)4)37-32(41)36-28-14-13-27(25-7-5-6-8-26(25)28)31-34-20-23(35-31)21-39-15-17-42-18-16-39/h5-14,19-20H,15-18,21H2,1-4H3,(H,34,35)(H2,36,37,41)
• InChIKey: KERGXLOMGBOQLG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 100.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea (CID 90823270) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ncc(CN4CCOCC4)[nH]3)c3ccccc23)cc1.

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

The InChIKey is KERGXLOMGBOQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-22-9-11-24(12-10-22)40-30(19-29(38-40)33(2,3)4)37-32(41)36-28-14-13-27(25-7-5-6-8-26(25)28)31-34-20-23(35-31)21-39-15-17-42-18-16-39/h5-14,19-20H,15-18,21H2,1-4H3,(H,34,35)(H2,36,37,41).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea has a molecular weight of 563.71 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 90823270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).