1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

C27H21FN6O2 — CID 58614994

IUPAC1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C27H21FN6O2/c28-23-12-11-21(15-20(23)18-36-26-17-29-13-14-30-26)31-27(35)32-25-16-24(19-7-3-1-4-8-19)33-34(25)22-9-5-2-6-10-22/h1-17H,18H2,(H2,31,32,35)
InChIKeyHYZAQYDGKUPMDI-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.69
Rot. Bonds7

About 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (PubChem CID 58614994) has the molecular formula C27H21FN6O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
PubChem CID58614994
Molecular FormulaC27H21FN6O2
Molecular Weight480.50 g/mol
Exact Mass480.17
IUPAC Name1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C27H21FN6O2/c28-23-12-11-21(15-20(23)18-36-26-17-29-13-14-30-26)31-27(35)32-25-16-24(19-7-3-1-4-8-19)33-34(25)22-9-5-2-6-10-22/h1-17H,18H2,(H2,31,32,35)
InChIKeyHYZAQYDGKUPMDI-UHFFFAOYSA-N
XLogP5.69
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (CID 58614994) is 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is O=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The InChIKey is HYZAQYDGKUPMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2/c28-23-12-11-21(15-20(23)18-36-26-17-29-13-14-30-26)31-27(35)32-25-16-24(19-7-3-1-4-8-19)33-34(25)22-9-5-2-6-10-22/h1-17H,18H2,(H2,31,32,35).
What are the key properties of 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea has a molecular weight of 480.50 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diphenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 58614994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).