4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one

C26H22N4O5 — CID 102508493

IUPAC4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCOc1cc2c(cc1OC)C(c1c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c1=O)=NCC2
InChIInChI=1S/C26H22N4O5/c1-34-21-14-17-12-13-27-25(20(17)15-22(21)35-2)23-24(16-6-4-3-5-7-16)28-29(26(23)31)18-8-10-19(11-9-18)30(32)33/h3-11,14-15,28H,12-13H2,1-2H3
InChIKeyXHGVUCYLEJTJGY-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.15
Rot. Bonds6

About 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one

4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 102508493) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID102508493
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCOc1cc2c(cc1OC)C(c1c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c1=O)=NCC2
InChIInChI=1S/C26H22N4O5/c1-34-21-14-17-12-13-27-25(20(17)15-22(21)35-2)23-24(16-6-4-3-5-7-16)28-29(26(23)31)18-8-10-19(11-9-18)30(32)33/h3-11,14-15,28H,12-13H2,1-2H3
InChIKeyXHGVUCYLEJTJGY-UHFFFAOYSA-N
XLogP4.15
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium
CID 11812872
6,7-dimethoxy-1-(3-methoxyphenyl)-3,4-dihydroisoquinoline
CID 626628
7-methoxy-1-phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11110673
2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 136742483
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135624875
(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 99770218
3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-methylindol-2-ol
CID 135470258
4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2928630
6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium
CID 11048705
methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687576
(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 69275219

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (CID 102508493) is 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is COc1cc2c(cc1OC)C(c1c(-c3ccccc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c1=O)=NCC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is XHGVUCYLEJTJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-34-21-14-17-12-13-27-25(20(17)15-22(21)35-2)23-24(16-6-4-3-5-7-16)28-29(26(23)31)18-8-10-19(11-9-18)30(32)33/h3-11,14-15,28H,12-13H2,1-2H3.
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 470.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 102508493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).