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

C19H17BrF2N4O2 — CID 91217921

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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