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

C19H17BrF2N4O2 — CID 91217921

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H17BrF2N4O2/c1-3-28-17-7-5-12(9-13(17)18-14(20)10-23-26(18)2)24-19(27)25-16-6-4-11(21)8-15(16)22/h4-10H,3H2,1-2H3,(H2,24,25,27)
InChIKeyXVIYRRGZRYETHN-UHFFFAOYSA-N
MW451.27 g/mol
LogP5.17
Rot. Bonds5

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 91217921) has the molecular formula C19H17BrF2N4O2 and a molecular weight of 451.27 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea
PubChem CID91217921
Molecular FormulaC19H17BrF2N4O2
Molecular Weight451.27 g/mol
Exact Mass450.05
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H17BrF2N4O2/c1-3-28-17-7-5-12(9-13(17)18-14(20)10-23-26(18)2)24-19(27)25-16-6-4-11(21)8-15(16)22/h4-10H,3H2,1-2H3,(H2,24,25,27)
InChIKeyXVIYRRGZRYETHN-UHFFFAOYSA-N
XLogP5.17
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.27
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 23139520
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 11675550
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-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
CID 23139514
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(4-methylphenyl)methoxy]phenyl]-3-(4-chlorophenyl)urea
CID 143265423
1-(2,4-difluorophenyl)-3-(2-ethoxypyrimidin-5-yl)urea
CID 122301865
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 11548218
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-methylphenyl)urea
CID 137492363
1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea
CID 66928116

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea (CID 91217921) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea is CCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XVIYRRGZRYETHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N4O2/c1-3-28-17-7-5-12(9-13(17)18-14(20)10-23-26(18)2)24-19(27)25-16-6-4-11(21)8-15(16)22/h4-10H,3H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 451.27 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 91217921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).