(E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one

C25H21FN2O2 — CID 7390968

About (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 7390968) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 7390968
• Molecular Formula: C25H21FN2O2
• Molecular Weight: 400.45 g/mol
• Exact Mass: 400.16
• IUPAC Name: (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
• SMILES: COc1ccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@@H](c3ccc(F)cc3)C2)cc1
• InChI: InChI=1S/C25H21FN2O2/c1-30-22-14-10-19(11-15-22)23-17-24(20-8-12-21(26)13-9-20)28(27-23)25(29)16-7-18-5-3-2-4-6-18/h2-16,24H,17H2,1H3/b16-7+/t24-/m1/s1
• InChIKey: DMRIZUFQZAUORJ-XTXDOFFSSA-N
• XLogP: 5.23
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one (CID 7390968) is (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one is COc1ccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@@H](c3ccc(F)cc3)C2)cc1.

What is the InChIKey of (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?

The InChIKey is DMRIZUFQZAUORJ-XTXDOFFSSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-30-22-14-10-19(11-15-22)23-17-24(20-8-12-21(26)13-9-20)28(27-23)25(29)16-7-18-5-3-2-4-6-18/h2-16,24H,17H2,1H3/b16-7+/t24-/m1/s1.

What are the key properties of (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?

(E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 400.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 7390968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).