(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone

C21H21N3O3S — CID 71890437

IUPAC(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H21N3O3S/c1-28(26,27)19-9-10-20-18(14-19)4-2-13-24(20)21(25)17-7-5-16(6-8-17)15-23-12-3-11-22-23/h3,5-12,14H,2,4,13,15H2,1H3
InChIKeyLDQLLOVSWHZSJR-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.93
Rot. Bonds4

About (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone

(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone (PubChem CID 71890437) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
PubChem CID71890437
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H21N3O3S/c1-28(26,27)19-9-10-20-18(14-19)4-2-13-24(20)21(25)17-7-5-16(6-8-17)15-23-12-3-11-22-23/h3,5-12,14H,2,4,13,15H2,1H3
InChIKeyLDQLLOVSWHZSJR-UHFFFAOYSA-N
XLogP2.93
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzenesulfonylmethyl)phenyl]-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55873828
1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78889850
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550
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-morpholin-4-ylsulfonylphenyl)methanone
CID 55661323
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 154737874
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 55661488
N-(4-ethylphenyl)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248111
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55873057
(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872658
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone
CID 55873184
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55873819

Frequently Asked Questions

What is the IUPAC name of (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone (CID 71890437) is (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone is CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone?
The InChIKey is LDQLLOVSWHZSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-28(26,27)19-9-10-20-18(14-19)4-2-13-24(20)21(25)17-7-5-16(6-8-17)15-23-12-3-11-22-23/h3,5-12,14H,2,4,13,15H2,1H3.
What are the key properties of (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone?
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 395.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 71890437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).