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

C25H22N2O2 — CID 7349365

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

(E)-3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 7349365) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (E)-3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 7349365
• Molecular Formula: C25H22N2O2
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.17
• IUPAC Name: (E)-3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C/C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)cc1
• InChI: InChI=1S/C25H22N2O2/c1-29-23-15-12-20(13-16-23)25(28)17-14-21-18-24(19-8-4-2-5-9-19)27(26-21)22-10-6-3-7-11-22/h2-17,24H,18H2,1H3/b17-14+/t24-/m1/s1
• InChIKey: NXDXYTZWZMACRQ-CQLKWFSRSA-N
• XLogP: 5.44
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	5.44
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-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 7349365) is (E)-3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.

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

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

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

The InChIKey is NXDXYTZWZMACRQ-CQLKWFSRSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-29-23-15-12-20(13-16-23)25(28)17-14-21-18-24(19-8-4-2-5-9-19)27(26-21)22-10-6-3-7-11-22/h2-17,24H,18H2,1H3/b17-14+/t24-/m1/s1.

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

(E)-3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 382.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7349365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).