[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C23H27N5O3 — CID 8574964

About [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 8574964) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 8574964
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• SMILES: Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)O[C@H](C)C(=O)Nc1ccnn1C(C)C
• InChI: InChI=1S/C23H27N5O3/c1-15(2)27-21(13-14-24-27)25-23(30)18(5)31-22(29)12-11-20-16(3)26-28(17(20)4)19-9-7-6-8-10-19/h6-15,18H,1-5H3,(H,25,30)/b12-11+/t18-/m1/s1
• InChIKey: BPPFPAPCKLWIFE-IENJSVCTSA-N
• XLogP: 3.85
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 8574964) is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)O[C@H](C)C(=O)Nc1ccnn1C(C)C.

What is the InChIKey of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The InChIKey is BPPFPAPCKLWIFE-IENJSVCTSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15(2)27-21(13-14-24-27)25-23(30)18(5)31-22(29)12-11-20-16(3)26-28(17(20)4)19-9-7-6-8-10-19/h6-15,18H,1-5H3,(H,25,30)/b12-11+/t18-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 421.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 8574964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).