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

C36H46N6O4 — CID 15908533

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

1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 15908533) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• PubChem CID: 15908533
• Molecular Formula: C36H46N6O4
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.36
• IUPAC Name: 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(CCN3CCOCC3)c2)n1
• InChI: InChI=1S/C36H46N6O4/c1-36(2,3)33-26-34(42(39-33)28-8-6-7-27(25-28)13-14-40-15-20-44-21-16-40)38-35(43)37-31-11-12-32(30-10-5-4-9-29(30)31)46-24-19-41-17-22-45-23-18-41/h4-12,25-26H,13-24H2,1-3H3,(H2,37,38,43)
• InChIKey: DFIDJKGTTAOKTA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 15908533) is 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(CCN3CCOCC3)c2)n1.

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

The InChIKey is DFIDJKGTTAOKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-36(2,3)33-26-34(42(39-33)28-8-6-7-27(25-28)13-14-40-15-20-44-21-16-40)38-35(43)37-31-11-12-32(30-10-5-4-9-29(30)31)46-24-19-41-17-22-45-23-18-41/h4-12,25-26H,13-24H2,1-3H3,(H2,37,38,43).

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

1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 626.80 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 15908533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).