1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea

C21H23BrFN5O3 — CID 23139520

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(F)cc2O)cc1-c1c(Br)cnn1C
InChIInChI=1S/C21H23BrFN5O3/c1-27(2)8-9-31-19-7-5-14(11-15(19)20-16(22)12-24-28(20)3)25-21(30)26-17-6-4-13(23)10-18(17)29/h4-7,10-12,29H,8-9H2,1-3H3,(H2,25,26,30)
InChIKeyTZYABACDRVMYEB-UHFFFAOYSA-N
MW492.35 g/mol
LogP4.28
Rot. Bonds7

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea (PubChem CID 23139520) has the molecular formula C21H23BrFN5O3 and a molecular weight of 492.35 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
PubChem CID23139520
Molecular FormulaC21H23BrFN5O3
Molecular Weight492.35 g/mol
Exact Mass491.10
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(F)cc2O)cc1-c1c(Br)cnn1C
InChIInChI=1S/C21H23BrFN5O3/c1-27(2)8-9-31-19-7-5-14(11-15(19)20-16(22)12-24-28(20)3)25-21(30)26-17-6-4-13(23)10-18(17)29/h4-7,10-12,29H,8-9H2,1-3H3,(H2,25,26,30)
InChIKeyTZYABACDRVMYEB-UHFFFAOYSA-N
XLogP4.28
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 91217921
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
CID 23139514
1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 155411080
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea
CID 23139498
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 159161626
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
1-[5-(4-bromo-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 24889375
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 66928096
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-pyrrolidin-3-yloxyphenyl]-3-(2,4-difluorophenyl)urea
CID 66928099
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea
CID 66928344
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 11548218
1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 142996321

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea (CID 23139520) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea is CN(C)CCOc1ccc(NC(=O)Nc2ccc(F)cc2O)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The InChIKey is TZYABACDRVMYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN5O3/c1-27(2)8-9-31-19-7-5-14(11-15(19)20-16(22)12-24-28(20)3)25-21(30)26-17-6-4-13(23)10-18(17)29/h4-7,10-12,29H,8-9H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea has a molecular weight of 492.35 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea is sourced from PubChem (CID 23139520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).