2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline

C20H20N4O2 — CID 2905908

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyPNNJMGGZMFGNDB-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.96
Rot. Bonds3

About 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline

2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 2905908) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID2905908
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyPNNJMGGZMFGNDB-UHFFFAOYSA-N
XLogP3.96
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane
CID 2941674
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 2916485
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 3757722
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5295805
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
2-[5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 3295407
(2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone
CID 3912733
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350245
2-[5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2954272
6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422284
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
CID 47044504
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
CID 4526050

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline (CID 2905908) is 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline is Cc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is PNNJMGGZMFGNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline?
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 348.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2905908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).