1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea

C25H27N5O2 — CID 86964499

About 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea

1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea (PubChem CID 86964499) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
• PubChem CID: 86964499
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
• SMILES: Cc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)NCc1ncc(-c2ccccc2)o1
• InChI: InChI=1S/C25H27N5O2/c1-17-22(25(2,3)4)29-30(19-13-9-6-10-14-19)23(17)28-24(31)27-16-21-26-15-20(32-21)18-11-7-5-8-12-18/h5-15H,16H2,1-4H3,(H2,27,28,31)
• InChIKey: TUFMDNMIDNHKMZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?

The IUPAC name of 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea (CID 86964499) is 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?

The canonical SMILES for 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea is Cc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)NCc1ncc(-c2ccccc2)o1.

What is the InChIKey of 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?

The InChIKey is TUFMDNMIDNHKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-22(25(2,3)4)29-30(19-13-9-6-10-14-19)23(17)28-24(31)27-16-21-26-15-20(32-21)18-11-7-5-8-12-18/h5-15H,16H2,1-4H3,(H2,27,28,31).

What are the key properties of 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?

1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea has a molecular weight of 429.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea is sourced from PubChem (CID 86964499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).