(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C24H23ClFN3O3 — CID 2466832

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 2466832) has the molecular formula C24H23ClFN3O3 and a molecular weight of 455.92 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
• PubChem CID: 2466832
• Molecular Formula: C24H23ClFN3O3
• Molecular Weight: 455.92 g/mol
• Exact Mass: 455.14
• IUPAC Name: (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
• SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(C)nn(-c3ccc(F)cc3)c1Cl)CC2
• InChI: InChI=1S/C24H23ClFN3O3/c1-15-20(24(25)29(27-15)19-6-4-18(26)5-7-19)8-9-23(30)28-11-10-16-12-21(31-2)22(32-3)13-17(16)14-28/h4-9,12-13H,10-11,14H2,1-3H3/b9-8+
• InChIKey: BWKSCIKIQFKBIR-CMDGGOBGSA-N
• XLogP: 4.59
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
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)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 2466832) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(C)nn(-c3ccc(F)cc3)c1Cl)CC2.

What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?

The InChIKey is BWKSCIKIQFKBIR-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H23ClFN3O3/c1-15-20(24(25)29(27-15)19-6-4-18(26)5-7-19)8-9-23(30)28-11-10-16-12-21(31-2)22(32-3)13-17(16)14-28/h4-9,12-13H,10-11,14H2,1-3H3/b9-8+.

What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 455.92 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 2466832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).