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

C20H20N4O2 — CID 171346565

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline
SMILESCc1cc(C)n(-c2cc(N3CCCc4ccccc43)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H20N4O2/c1-14-12-15(2)23(21-14)20-13-17(9-10-19(20)24(25)26)22-11-5-7-16-6-3-4-8-18(16)22/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3
InChIKeyIBBXGBXXNJYGSZ-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.48
Rot. Bonds3

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

1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline (PubChem CID 171346565) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline
PubChem CID171346565
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline
SMILESCc1cc(C)n(-c2cc(N3CCCc4ccccc43)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H20N4O2/c1-14-12-15(2)23(21-14)20-13-17(9-10-19(20)24(25)26)22-11-5-7-16-6-3-4-8-18(16)22/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3
InChIKeyIBBXGBXXNJYGSZ-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline (CID 171346565) is 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline is Cc1cc(C)n(-c2cc(N3CCCc4ccccc43)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline?
The InChIKey is IBBXGBXXNJYGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-12-15(2)23(21-14)20-13-17(9-10-19(20)24(25)26)22-11-5-7-16-6-3-4-8-18(16)22/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline?
1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline has a molecular weight of 348.41 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 171346565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).