1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea

C22H23Cl2N5O3 — CID 11619867

About 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea

1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea (PubChem CID 11619867) has the molecular formula C22H23Cl2N5O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea
• PubChem CID: 11619867
• Molecular Formula: C22H23Cl2N5O3
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.12
• IUPAC Name: 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea
• SMILES: Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CC(O)C1
• InChI: InChI=1S/C22H23Cl2N5O3/c1-28-21(19(24)11-25-28)18-10-16(27-22(31)26-15-4-2-14(23)3-5-15)6-7-20(18)32-9-8-29-12-17(30)13-29/h2-7,10-11,17,30H,8-9,12-13H2,1H3,(H2,26,27,31)
• InChIKey: DTZPPHXYPZBDMZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 91.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea?

The IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea (CID 11619867) is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea.

What is the SMILES notation for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea?

The canonical SMILES for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea is Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CC(O)C1.

What is the InChIKey of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea?

The InChIKey is DTZPPHXYPZBDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3/c1-28-21(19(24)11-25-28)18-10-16(27-22(31)26-15-4-2-14(23)3-5-15)6-7-20(18)32-9-8-29-12-17(30)13-29/h2-7,10-11,17,30H,8-9,12-13H2,1H3,(H2,26,27,31).

What are the key properties of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea?

1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 476.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11619867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).