1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C29H26N8O2 — CID 69297785

About 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69297785) has the molecular formula C29H26N8O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 69297785
• Molecular Formula: C29H26N8O2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• SMILES: CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2ccc(C#N)cc2)n1
• InChI: InChI=1S/C29H26N8O2/c1-29(2,3)37-18-26(27(36-37)20-6-4-19(15-30)5-7-20)35-28(38)34-22-8-10-23(11-9-22)39-24-12-13-31-25(14-24)21-16-32-33-17-21/h4-14,16-18H,1-3H3,(H,32,33)(H2,34,35,38)
• InChIKey: YEALPFIUAKGGFW-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 133.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69297785) is 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)c(-c2ccc(C#N)cc2)n1.

What is the InChIKey of 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is YEALPFIUAKGGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O2/c1-29(2,3)37-18-26(27(36-37)20-6-4-19(15-30)5-7-20)35-28(38)34-22-8-10-23(11-9-22)39-24-12-13-31-25(14-24)21-16-32-33-17-21/h4-14,16-18H,1-3H3,(H,32,33)(H2,34,35,38).

What are the key properties of 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 518.58 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69297785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).