1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea

C26H30ClN5O2 — CID 66928271

About 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea

1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea (PubChem CID 66928271) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea.

Molecular Properties

• Compound Name: 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea
• PubChem CID: 66928271
• Molecular Formula: C26H30ClN5O2
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.21
• IUPAC Name: 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea
• SMILES: Cn1ncc(Cl)c1-c1cc(NC(=O)NCc2ccccc2)ccc1OCCN1C2CCC1CC2
• InChI: InChI=1S/C26H30ClN5O2/c1-31-25(23(27)17-29-31)22-15-19(30-26(33)28-16-18-5-3-2-4-6-18)7-12-24(22)34-14-13-32-20-8-9-21(32)11-10-20/h2-7,12,15,17,20-21H,8-11,13-14,16H2,1H3,(H2,28,30,33)
• InChIKey: FYSOXEIDULGDFH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea?

The IUPAC name of 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea (CID 66928271) is 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea.

What is the SMILES notation for 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea?

The canonical SMILES for 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea is Cn1ncc(Cl)c1-c1cc(NC(=O)NCc2ccccc2)ccc1OCCN1C2CCC1CC2.

What is the InChIKey of 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea?

The InChIKey is FYSOXEIDULGDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-31-25(23(27)17-29-31)22-15-19(30-26(33)28-16-18-5-3-2-4-6-18)7-12-24(22)34-14-13-32-20-8-9-21(32)11-10-20/h2-7,12,15,17,20-21H,8-11,13-14,16H2,1H3,(H2,28,30,33).

What are the key properties of 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea?

1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea has a molecular weight of 480.01 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea is sourced from PubChem (CID 66928271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).