1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea

C33H39N7O3 — CID 91347243

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea (PubChem CID 91347243) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 91347243
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(N4CCc5oncc5C4=O)CC3)c2)cc1
• InChI: InChI=1S/C33H39N7O3/c1-22-8-10-26(11-9-22)40-30(20-29(37-40)33(2,3)4)36-32(42)35-25-7-5-6-24(19-25)18-23-12-15-38(16-13-23)39-17-14-28-27(31(39)41)21-34-43-28/h5-11,19-21,23H,12-18H2,1-4H3,(H2,35,36,42)
• InChIKey: MROLYOWWWLSBHN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 108.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
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-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea (CID 91347243) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(N4CCc5oncc5C4=O)CC3)c2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea?

The InChIKey is MROLYOWWWLSBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-22-8-10-26(11-9-22)40-30(20-29(37-40)33(2,3)4)36-32(42)35-25-7-5-6-24(19-25)18-23-12-15-38(16-13-23)39-17-14-28-27(31(39)41)21-34-43-28/h5-11,19-21,23H,12-18H2,1-4H3,(H2,35,36,42).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 581.72 g/mol, XLogP of 5.98, 6 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-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-5-yl)piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 91347243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).