(E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C18H19FN4O2 — CID 125156139

About (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 125156139) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 125156139
• Molecular Formula: C18H19FN4O2
• Molecular Weight: 342.37 g/mol
• Exact Mass: 342.15
• IUPAC Name: (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
• SMILES: Cn1cc(/C=C/C(=O)NC[C@@H]2CC(Cc3ccc(F)cc3)=NO2)cn1
• InChI: InChI=1S/C18H19FN4O2/c1-23-12-14(10-21-23)4-7-18(24)20-11-17-9-16(22-25-17)8-13-2-5-15(19)6-3-13/h2-7,10,12,17H,8-9,11H2,1H3,(H,20,24)/b7-4+/t17-/m0/s1
• InChIKey: JBWCFJDSAZHUBQ-PFWMLDTASA-N
• XLogP: 2.08
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.37
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 125156139) is (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)NC[C@@H]2CC(Cc3ccc(F)cc3)=NO2)cn1.

What is the InChIKey of (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The InChIKey is JBWCFJDSAZHUBQ-PFWMLDTASA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-23-12-14(10-21-23)4-7-18(24)20-11-17-9-16(22-25-17)8-13-2-5-15(19)6-3-13/h2-7,10,12,17H,8-9,11H2,1H3,(H,20,24)/b7-4+/t17-/m0/s1.

What are the key properties of (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?

(E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 342.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 125156139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).