(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone

C17H21N3O3S — CID 154737874

IUPAC(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1nccc1C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H21N3O3S/c1-12(2)20-16(8-9-18-20)17(21)19-10-4-5-13-11-14(24(3,22)23)6-7-15(13)19/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyNOEOXAXERQOUJL-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.46
Rot. Bonds3

About (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone

(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 154737874) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone
PubChem CID154737874
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1nccc1C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H21N3O3S/c1-12(2)20-16(8-9-18-20)17(21)19-10-4-5-13-11-14(24(3,22)23)6-7-15(13)19/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyNOEOXAXERQOUJL-UHFFFAOYSA-N
XLogP2.46
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone?
The IUPAC name of (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone (CID 154737874) is (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone is CC(C)n1nccc1C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone?
The InChIKey is NOEOXAXERQOUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12(2)20-16(8-9-18-20)17(21)19-10-4-5-13-11-14(24(3,22)23)6-7-15(13)19/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of (6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone?
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 2.46, 3 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)-(2-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 154737874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).