1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea

C37H40N6O2 — CID 68824632

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824632) has the molecular formula C37H40N6O2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68824632
• Molecular Formula: C37H40N6O2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.32
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)c4ccnc5ccccc45)CC3)cc2)cc1
• InChI: InChI=1S/C37H40N6O2/c1-25-9-15-29(16-10-25)43-34(24-33(41-43)37(2,3)4)40-36(45)39-28-13-11-26(12-14-28)23-27-18-21-42(22-19-27)35(44)31-17-20-38-32-8-6-5-7-30(31)32/h5-17,20,24,27H,18-19,21-23H2,1-4H3,(H2,39,40,45)
• InChIKey: FUOTWECUEQONQW-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea (CID 68824632) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)c4ccnc5ccccc45)CC3)cc2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea?

The InChIKey is FUOTWECUEQONQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O2/c1-25-9-15-29(16-10-25)43-34(24-33(41-43)37(2,3)4)40-36(45)39-28-13-11-26(12-14-28)23-27-18-21-42(22-19-27)35(44)31-17-20-38-32-8-6-5-7-30(31)32/h5-17,20,24,27H,18-19,21-23H2,1-4H3,(H2,39,40,45).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 600.77 g/mol, XLogP of 7.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(quinoline-4-carbonyl)piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).