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

C22H22ClF2N5O3 — CID 66928344

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

1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 66928344) has the molecular formula C22H22ClF2N5O3 and a molecular weight of 477.90 g/mol. Its IUPAC name is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea
• PubChem CID: 66928344
• Molecular Formula: C22H22ClF2N5O3
• Molecular Weight: 477.90 g/mol
• Exact Mass: 477.14
• IUPAC Name: 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea
• SMILES: Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CC(O)C1
• InChI: InChI=1S/C22H22ClF2N5O3/c1-29-21(17(23)10-26-29)16-9-14(3-5-20(16)33-7-6-30-11-15(31)12-30)27-22(32)28-19-4-2-13(24)8-18(19)25/h2-5,8-10,15,31H,6-7,11-12H2,1H3,(H2,27,28,32)
• InChIKey: ICIIFJUGFTXXHN-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 91.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.90
LogP ≤ 5	3.72
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-(2,4-difluorophenyl)urea?

The IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea (CID 66928344) is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea.

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

The canonical SMILES for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea is Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)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-(2,4-difluorophenyl)urea?

The InChIKey is ICIIFJUGFTXXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O3/c1-29-21(17(23)10-26-29)16-9-14(3-5-20(16)33-7-6-30-11-15(31)12-30)27-22(32)28-19-4-2-13(24)8-18(19)25/h2-5,8-10,15,31H,6-7,11-12H2,1H3,(H2,27,28,32).

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

1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 477.90 g/mol, XLogP of 3.72, 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-(2,4-difluorophenyl)urea is sourced from PubChem (CID 66928344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).