1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea

C35H33N5O5 — CID 58760577

About 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea

1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea (PubChem CID 58760577) has the molecular formula C35H33N5O5 and a molecular weight of 603.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea
• PubChem CID: 58760577
• Molecular Formula: C35H33N5O5
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.25
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea
• SMILES: COc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C(=O)N3C(=O)OC[C@H]3c3ccccc3)c2)c2ccccc12
• InChI: InChI=1S/C35H33N5O5/c1-35(2,3)30-20-31(37-33(42)36-27-17-18-29(44-4)26-16-9-8-15-25(26)27)40(38-30)24-14-10-13-23(19-24)32(41)39-28(21-45-34(39)43)22-11-6-5-7-12-22/h5-20,28H,21H2,1-4H3,(H2,36,37,42)/t28-/m0/s1
• InChIKey: UMZIBTKOWBMNOK-NDEPHWFRSA-N
• XLogP: 7.31
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea?

The IUPAC name of 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea (CID 58760577) is 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea is COc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C(=O)N3C(=O)OC[C@H]3c3ccccc3)c2)c2ccccc12.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea?

The InChIKey is UMZIBTKOWBMNOK-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H33N5O5/c1-35(2,3)30-20-31(37-33(42)36-27-17-18-29(44-4)26-16-9-8-15-25(26)27)40(38-30)24-14-10-13-23(19-24)32(41)39-28(21-45-34(39)43)22-11-6-5-7-12-22/h5-20,28H,21H2,1-4H3,(H2,36,37,42)/t28-/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea?

1-[3-tert-butyl-1-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea has a molecular weight of 603.68 g/mol, XLogP of 7.31, 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-[3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-methoxynaphthalen-1-yl)urea is sourced from PubChem (CID 58760577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).