1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea

C26H28N6O3 — CID 122183075

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea
SMILESCOc1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c3)n2)cc1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)22-14-23(32(4)31-22)30-25(33)28-18-7-6-8-20(13-18)35-24-16-27-15-21(29-24)17-9-11-19(34-5)12-10-17/h6-16H,1-5H3,(H2,28,30,33)
InChIKeyYCKROVHSSDIWFY-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.62
Rot. Bonds6

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea (PubChem CID 122183075) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea
PubChem CID122183075
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea
SMILESCOc1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c3)n2)cc1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)22-14-23(32(4)31-22)30-25(33)28-18-7-6-8-20(13-18)35-24-16-27-15-21(29-24)17-9-11-19(34-5)12-10-17/h6-16H,1-5H3,(H2,28,30,33)
InChIKeyYCKROVHSSDIWFY-UHFFFAOYSA-N
XLogP5.62
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea (CID 122183075) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea is COc1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c3)n2)cc1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea?
The InChIKey is YCKROVHSSDIWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-26(2,3)22-14-23(32(4)31-22)30-25(33)28-18-7-6-8-20(13-18)35-24-16-27-15-21(29-24)17-9-11-19(34-5)12-10-17/h6-16H,1-5H3,(H2,28,30,33).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea has a molecular weight of 472.55 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea is sourced from PubChem (CID 122183075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).