1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C31H32N8O2 — CID 69295174

About 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69295174) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 69295174
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)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(-c2ccc3c(c2)CCNC3)n1
• InChI: InChI=1S/C31H32N8O2/c1-31(2,3)39-19-28(29(38-39)21-4-5-22-16-32-12-10-20(22)14-21)37-30(40)36-24-6-8-25(9-7-24)41-26-11-13-33-27(15-26)23-17-34-35-18-23/h4-9,11,13-15,17-19,32H,10,12,16H2,1-3H3,(H,34,35)(H2,36,37,40)
• InChIKey: ZBLCHKSUTQDHOX-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 121.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69295174) is 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)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-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)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(-c2ccc3c(c2)CCNC3)n1.

What is the InChIKey of 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is ZBLCHKSUTQDHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-31(2,3)39-19-28(29(38-39)21-4-5-22-16-32-12-10-20(22)14-21)37-30(40)36-24-6-8-25(9-7-24)41-26-11-13-33-27(15-26)23-17-34-35-18-23/h4-9,11,13-15,17-19,32H,10,12,16H2,1-3H3,(H,34,35)(H2,36,37,40).

What are the key properties of 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 548.65 g/mol, XLogP of 6.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69295174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).