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

C25H25FN6O2 — CID 10322012

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H25FN6O2/c1-25(2,3)21-14-22(32(31-21)19-7-5-4-6-8-19)30-24(33)29-18-9-10-20(26)17(13-18)16-34-23-15-27-11-12-28-23/h4-15H,16H2,1-3H3,(H2,29,30,33)
InChIKeyUMBQKQCYCPYYRS-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.32
Rot. Bonds6

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

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (PubChem CID 10322012) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
PubChem CID10322012
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H25FN6O2/c1-25(2,3)21-14-22(32(31-21)19-7-5-4-6-8-19)30-24(33)29-18-9-10-20(26)17(13-18)16-34-23-15-27-11-12-28-23/h4-15H,16H2,1-3H3,(H2,29,30,33)
InChIKeyUMBQKQCYCPYYRS-UHFFFAOYSA-N
XLogP5.32
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (CID 10322012) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The InChIKey is UMBQKQCYCPYYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-25(2,3)21-14-22(32(31-21)19-7-5-4-6-8-19)30-24(33)29-18-9-10-20(26)17(13-18)16-34-23-15-27-11-12-28-23/h4-15H,16H2,1-3H3,(H2,29,30,33).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea has a molecular weight of 460.51 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 10322012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).