1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea

C22H24BrF2N5O2 — CID 23139538

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C22H24BrF2N5O2/c1-29(2)9-4-10-32-20-8-6-15(12-16(20)21-17(23)13-26-30(21)3)27-22(31)28-19-7-5-14(24)11-18(19)25/h5-8,11-13H,4,9-10H2,1-3H3,(H2,27,28,31)
InChIKeySROWSRXIUPSIGT-UHFFFAOYSA-N
MW508.37 g/mol
LogP5.10
Rot. Bonds8

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 23139538) 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-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea
PubChem CID23139538
Molecular FormulaC22H24BrF2N5O2
Molecular Weight508.37 g/mol
Exact Mass507.11
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C22H24BrF2N5O2/c1-29(2)9-4-10-32-20-8-6-15(12-16(20)21-17(23)13-26-30(21)3)27-22(31)28-19-7-5-14(24)11-18(19)25/h5-8,11-13H,4,9-10H2,1-3H3,(H2,27,28,31)
InChIKeySROWSRXIUPSIGT-UHFFFAOYSA-N
XLogP5.10
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea (CID 23139538) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea is CN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is SROWSRXIUPSIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2N5O2/c1-29(2)9-4-10-32-20-8-6-15(12-16(20)21-17(23)13-26-30(21)3)27-22(31)28-19-7-5-14(24)11-18(19)25/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-(2,4-difluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2,4-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-(2,4-difluorophenyl)urea is sourced from PubChem (CID 23139538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).