1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea

C36H39N5O2 — CID 10129023

About 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea (PubChem CID 10129023) has the molecular formula C36H39N5O2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea
• PubChem CID: 10129023
• Molecular Formula: C36H39N5O2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.31
• IUPAC Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccc(CC4CCOCC4)c3)c3ccccc23)cn1
• InChI: InChI=1S/C36H39N5O2/c1-24-12-13-28(23-37-24)41-34(22-33(40-41)36(2,3)4)39-35(42)38-32-15-14-29(30-10-5-6-11-31(30)32)27-9-7-8-26(21-27)20-25-16-18-43-19-17-25/h5-15,21-23,25H,16-20H2,1-4H3,(H2,38,39,42)
• InChIKey: UZPRYODBWOBKEA-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 81.07 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	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea (CID 10129023) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccc(CC4CCOCC4)c3)c3ccccc23)cn1.

What is the InChIKey of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea?

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

What are the key properties of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea has a molecular weight of 573.74 g/mol, XLogP of 8.31, 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-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10129023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).