2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline

C18H18N6O2 — CID 133350245

IUPAC2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)n(-c2ccc(N3CCc4ccc([N+](=O)[O-])cc4C3)nn2)n1
InChIInChI=1S/C18H18N6O2/c1-12-9-13(2)23(21-12)18-6-5-17(19-20-18)22-8-7-14-3-4-16(24(25)26)10-15(14)11-22/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyVYOSNNTWYGMDTC-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.75
Rot. Bonds3

About 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline

2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline (PubChem CID 133350245) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline
PubChem CID133350245
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)n(-c2ccc(N3CCc4ccc([N+](=O)[O-])cc4C3)nn2)n1
InChIInChI=1S/C18H18N6O2/c1-12-9-13(2)23(21-12)18-6-5-17(19-20-18)22-8-7-14-3-4-16(24(25)26)10-15(14)11-22/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyVYOSNNTWYGMDTC-UHFFFAOYSA-N
XLogP2.75
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
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

(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034170
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
CID 133493317
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122339190
2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
CID 43122053
N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 133350124
2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 82120293
2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
CID 1249564

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline (CID 133350245) is 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline is Cc1cc(C)n(-c2ccc(N3CCc4ccc([N+](=O)[O-])cc4C3)nn2)n1.
What is the InChIKey of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline?
The InChIKey is VYOSNNTWYGMDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-12-9-13(2)23(21-12)18-6-5-17(19-20-18)22-8-7-14-3-4-16(24(25)26)10-15(14)11-22/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline?
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline has a molecular weight of 350.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133350245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).