1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea

C22H24BrF2N5O2 — CID 23139457

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea (PubChem CID 23139457) has the molecular formula C22H24BrF2N5O2 and a molecular weight of 508.37 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea
• PubChem CID: 23139457
• Molecular Formula: C22H24BrF2N5O2
• Molecular Weight: 508.37 g/mol
• Exact Mass: 507.11
• IUPAC Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea
• SMILES: CN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(Br)cnn1C
• InChI: InChI=1S/C22H24BrF2N5O2/c1-29(2)9-4-10-32-20-8-6-14(11-16(20)21-17(23)13-26-30(21)3)27-22(31)28-15-5-7-18(24)19(25)12-15/h5-8,11-13H,4,9-10H2,1-3H3,(H2,27,28,31)
• InChIKey: RJLNPRYAPYITFD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea?

The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea (CID 23139457) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea.

What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea?

The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea is CN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(Br)cnn1C.

What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea?

The InChIKey is RJLNPRYAPYITFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2N5O2/c1-29(2)9-4-10-32-20-8-6-14(11-16(20)21-17(23)13-26-30(21)3)27-22(31)28-15-5-7-18(24)19(25)12-15/h5-8,11-13H,4,9-10H2,1-3H3,(H2,27,28,31).

What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea?

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 508.37 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 23139457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).