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

C30H28ClN5O4 — CID 25226515

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

1-[3-tert-butyl-1-[3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 25226515) has the molecular formula C30H28ClN5O4 and a molecular weight of 558.04 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
• PubChem CID: 25226515
• Molecular Formula: C30H28ClN5O4
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(=O)N3C(=O)OC[C@@H]3c3ccccc3)c2)n1
• InChI: InChI=1S/C30H28ClN5O4/c1-30(2,3)25-17-26(33-28(38)32-22-14-12-21(31)13-15-22)36(34-25)23-11-7-10-20(16-23)27(37)35-24(18-40-29(35)39)19-8-5-4-6-9-19/h4-17,24H,18H2,1-3H3,(H2,32,33,38)/t24-/m1/s1
• InChIKey: YGYHHQDJEQRLFK-XMMPIXPASA-N
• XLogP: 6.80
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-[3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 25226515) is 1-[3-tert-butyl-1-[3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-[3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(=O)N3C(=O)OC[C@@H]3c3ccccc3)c2)n1.

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

The InChIKey is YGYHHQDJEQRLFK-XMMPIXPASA-N. The full InChI is InChI=1S/C30H28ClN5O4/c1-30(2,3)25-17-26(33-28(38)32-22-14-12-21(31)13-15-22)36(34-25)23-11-7-10-20(16-23)27(37)35-24(18-40-29(35)39)19-8-5-4-6-9-19/h4-17,24H,18H2,1-3H3,(H2,32,33,38)/t24-/m1/s1.

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

1-[3-tert-butyl-1-[3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 558.04 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 25226515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).