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

C15H16N4O5S — CID 55874082

IUPAC1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C15H16N4O5S/c1-25(23,24)12-4-5-13-11(9-12)3-2-7-18(13)15(20)10-17-8-6-14(16-17)19(21)22/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyMZRYJCDEEJRBMK-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.17
Rot. Bonds4

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

1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 55874082) has the molecular formula C15H16N4O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID55874082
Molecular FormulaC15H16N4O5S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Name1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C15H16N4O5S/c1-25(23,24)12-4-5-13-11(9-12)3-2-7-18(13)15(20)10-17-8-6-14(16-17)19(21)22/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyMZRYJCDEEJRBMK-UHFFFAOYSA-N
XLogP1.17
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.17
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-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 55661110
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 55661378
1-methyl-3-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55661386
1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
CID 122138203
3-(3,4-difluorophenyl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55872667
2-(2,5-dichlorophenyl)sulfanyl-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55873557
(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874204
(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872658
N,N-diethyl-1-(3-methylsulfonylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435425
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 71890437
1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
CID 24604285
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 154737874

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone (CID 55874082) is 1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone is CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is MZRYJCDEEJRBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S/c1-25(23,24)12-4-5-13-11(9-12)3-2-7-18(13)15(20)10-17-8-6-14(16-17)19(21)22/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of 1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 364.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 55874082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).