1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

C15H15FN4O3 — CID 11838020

IUPAC1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESCC1CCc2cc(F)ccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H15FN4O3/c1-10-2-3-11-6-12(16)4-5-14(11)19(10)15(21)9-18-8-13(7-17-18)20(22)23/h4-8,10H,2-3,9H2,1H3
InChIKeyMPHGRGSUYWIERB-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.30
Rot. Bonds3

About 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 11838020) has the molecular formula C15H15FN4O3 and a molecular weight of 318.31 g/mol. Its IUPAC name is 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID11838020
Molecular FormulaC15H15FN4O3
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Name1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESCC1CCc2cc(F)ccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H15FN4O3/c1-10-2-3-11-6-12(16)4-5-14(11)19(10)15(21)9-18-8-13(7-17-18)20(22)23/h4-8,10H,2-3,9H2,1H3
InChIKeyMPHGRGSUYWIERB-UHFFFAOYSA-N
XLogP2.30
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.30
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-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (CID 11838020) is 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is CC1CCc2cc(F)ccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is MPHGRGSUYWIERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3/c1-10-2-3-11-6-12(16)4-5-14(11)19(10)15(21)9-18-8-13(7-17-18)20(22)23/h4-8,10H,2-3,9H2,1H3.
What are the key properties of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 318.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 11838020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).