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

C23H26N8O — CID 122183100

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea
SMILESCn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)cn1
InChIInChI=1S/C23H26N8O/c1-23(2,3)20-10-21(31(5)29-20)28-22(32)26-17-8-6-15(7-9-17)18-12-24-13-19(27-18)16-11-25-30(4)14-16/h6-14H,1-5H3,(H2,26,28,32)
InChIKeyNIFOBCJOHDKDIO-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.22
Rot. Bonds4

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea (PubChem CID 122183100) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea
PubChem CID122183100
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea
SMILESCn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)cn1
InChIInChI=1S/C23H26N8O/c1-23(2,3)20-10-21(31(5)29-20)28-22(32)26-17-8-6-15(7-9-17)18-12-24-13-19(27-18)16-11-25-30(4)14-16/h6-14H,1-5H3,(H2,26,28,32)
InChIKeyNIFOBCJOHDKDIO-UHFFFAOYSA-N
XLogP4.22
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.22
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-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea (CID 122183100) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea is Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)cn1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea?
The InChIKey is NIFOBCJOHDKDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-23(2,3)20-10-21(31(5)29-20)28-22(32)26-17-8-6-15(7-9-17)18-12-24-13-19(27-18)16-11-25-30(4)14-16/h6-14H,1-5H3,(H2,26,28,32).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea has a molecular weight of 430.52 g/mol, XLogP of 4.22, 4 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-[4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]phenyl]urea is sourced from PubChem (CID 122183100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).