(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one

C21H26ClN3O2 — CID 25296433

About (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one

(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one (PubChem CID 25296433) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
• PubChem CID: 25296433
• Molecular Formula: C21H26ClN3O2
• Molecular Weight: 387.91 g/mol
• Exact Mass: 387.17
• IUPAC Name: (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
• SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C21H26ClN3O2/c1-14-11-24(12-15(2)27-14)21(26)10-9-19-16(3)23-25(17(19)4)13-18-7-5-6-8-20(18)22/h5-10,14-15H,11-13H2,1-4H3/b10-9+/t14-,15+
• InChIKey: ZRTGOGGTUZPAJT-COAGHLHKSA-N
• XLogP: 3.85
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.91
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one (CID 25296433) is (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?

The InChIKey is ZRTGOGGTUZPAJT-COAGHLHKSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-14-11-24(12-15(2)27-14)21(26)10-9-19-16(3)23-25(17(19)4)13-18-7-5-6-8-20(18)22/h5-10,14-15H,11-13H2,1-4H3/b10-9+/t14-,15+.

What are the key properties of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?

(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one has a molecular weight of 387.91 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 25296433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).