1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C27H22N4O3 — CID 4830686

About 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 4830686) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
• PubChem CID: 4830686
• Molecular Formula: C27H22N4O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.17
• IUPAC Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCCc2ccccc21
• InChI: InChI=1S/C27H22N4O3/c32-26(29-17-7-10-20-8-4-5-14-25(20)29)16-15-22-19-30(23-11-2-1-3-12-23)28-27(22)21-9-6-13-24(18-21)31(33)34/h1-6,8-9,11-16,18-19H,7,10,17H2
• InChIKey: RTGYKYBOKASQRX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 81.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 4830686) is 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCCc2ccccc21.

What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The InChIKey is RTGYKYBOKASQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-26(29-17-7-10-20-8-4-5-14-25(20)29)16-15-22-19-30(23-11-2-1-3-12-23)28-27(22)21-9-6-13-24(18-21)31(33)34/h1-6,8-9,11-16,18-19H,7,10,17H2.

What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 450.50 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 4830686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).