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

C33H37N7O2 — CID 54160224

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

1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea (PubChem CID 54160224) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea
• PubChem CID: 54160224
• Molecular Formula: C33H37N7O2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.30
• IUPAC Name: 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea
• SMILES: Cn1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccccc3CN3CCOCC3)c3ccccc23)cn1
• InChI: InChI=1S/C33H37N7O2/c1-33(2,3)30-19-31(40(37-30)24-20-34-38(4)22-24)36-32(41)35-29-14-13-27(26-11-7-8-12-28(26)29)25-10-6-5-9-23(25)21-39-15-17-42-18-16-39/h5-14,19-20,22H,15-18,21H2,1-4H3,(H2,35,36,41)
• InChIKey: ONWPLLAEIIGIGW-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea (CID 54160224) is 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea is Cn1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccccc3CN3CCOCC3)c3ccccc23)cn1.

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

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

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

1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea has a molecular weight of 563.71 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea is sourced from PubChem (CID 54160224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).