1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

C26H27FN6O2 — CID 58614972

IUPAC1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H27FN6O2/c1-26(2,3)22-14-23(33(32-22)16-18-7-5-4-6-8-18)31-25(34)30-20-9-10-21(27)19(13-20)17-35-24-15-28-11-12-29-24/h4-15H,16-17H2,1-3H3,(H2,30,31,34)
InChIKeyDSHOWQKBSDAQMV-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.38
Rot. Bonds7

About 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (PubChem CID 58614972) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
PubChem CID58614972
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H27FN6O2/c1-26(2,3)22-14-23(33(32-22)16-18-7-5-4-6-8-18)31-25(34)30-20-9-10-21(27)19(13-20)17-35-24-15-28-11-12-29-24/h4-15H,16-17H2,1-3H3,(H2,30,31,34)
InChIKeyDSHOWQKBSDAQMV-UHFFFAOYSA-N
XLogP5.38
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (CID 58614972) is 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The InChIKey is DSHOWQKBSDAQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-26(2,3)22-14-23(33(32-22)16-18-7-5-4-6-8-18)31-25(34)30-20-9-10-21(27)19(13-20)17-35-24-15-28-11-12-29-24/h4-15H,16-17H2,1-3H3,(H2,30,31,34).
What are the key properties of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea has a molecular weight of 474.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 58614972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).