1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

C29H29N7O2 — CID 89178728

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 89178728) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• PubChem CID: 89178728
• Molecular Formula: C29H29N7O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.24
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• SMILES: C=C1C=Nc2nccc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)c2N1
• InChI: InChI=1S/C29H29N7O2/c1-18-9-11-21(12-10-18)36-25(16-24(35-36)29(3,4)5)34-28(37)33-20-7-6-8-22(15-20)38-23-13-14-30-27-26(23)32-19(2)17-31-27/h6-17,32H,2H2,1,3-5H3,(H2,33,34,37)
• InChIKey: OBKPSNVZKJYVOX-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 89178728) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is C=C1C=Nc2nccc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)c2N1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The InChIKey is OBKPSNVZKJYVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-18-9-11-21(12-10-18)36-25(16-24(35-36)29(3,4)5)34-28(37)33-20-7-6-8-22(15-20)38-23-13-14-30-27-26(23)32-19(2)17-31-27/h6-17,32H,2H2,1,3-5H3,(H2,33,34,37).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea has a molecular weight of 507.60 g/mol, XLogP of 6.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-methylidene-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is sourced from PubChem (CID 89178728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).