1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

C25H22F2N6O3 — CID 58615022

IUPAC1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1cc(C2CCCO2)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H22F2N6O3/c26-17-3-6-19(7-4-17)33-23(13-21(32-33)22-2-1-11-35-22)31-25(34)30-18-5-8-20(27)16(12-18)15-36-24-14-28-9-10-29-24/h3-10,12-14,22H,1-2,11,15H2,(H2,30,31,34)
InChIKeyPFVKREBYQVSZIE-UHFFFAOYSA-N
MW492.49 g/mol
LogP5.01
Rot. Bonds7

About 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (PubChem CID 58615022) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
PubChem CID58615022
Molecular FormulaC25H22F2N6O3
Molecular Weight492.49 g/mol
Exact Mass492.17
IUPAC Name1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1cc(C2CCCO2)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H22F2N6O3/c26-17-3-6-19(7-4-17)33-23(13-21(32-33)22-2-1-11-35-22)31-25(34)30-18-5-8-20(27)16(12-18)15-36-24-14-28-9-10-29-24/h3-10,12-14,22H,1-2,11,15H2,(H2,30,31,34)
InChIKeyPFVKREBYQVSZIE-UHFFFAOYSA-N
XLogP5.01
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46196677
US9896435, Example 6
CID 76284966
US9896435, Example 8
CID 76284968
US10640495, Example I-454
CID 135230378
US10640495, Example I-352
CID 135230453
US10640495, Example I-627
CID 135230454
US10640495, Example I-516
CID 135230634
1-(3-Tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea
CID 122183075
1-(3-Tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]urea
CID 122183097
1-[4-Fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
CID 10093692
1-[3-Tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
CID 10255299
1-[4-Fluoro-3-(pyrazin-2-yloxymethyl)phenyl]-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 10319711

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (CID 58615022) is 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is O=C(Nc1ccc(F)c(COc2cnccn2)c1)Nc1cc(C2CCCO2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The InChIKey is PFVKREBYQVSZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c26-17-3-6-19(7-4-17)33-23(13-21(32-33)22-2-1-11-35-22)31-25(34)30-18-5-8-20(27)16(12-18)15-36-24-14-28-9-10-29-24/h3-10,12-14,22H,1-2,11,15H2,(H2,30,31,34).
What are the key properties of 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea has a molecular weight of 492.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 58615022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).