1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline

C18H17ClN4O2S — CID 166215345

IUPAC1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(Cc1ccc(Cl)nc1)N1CC(n2cccn2)Cc2ccccc21
InChIInChI=1S/C18H17ClN4O2S/c19-18-7-6-14(11-20-18)13-26(24,25)23-12-16(22-9-3-8-21-22)10-15-4-1-2-5-17(15)23/h1-9,11,16H,10,12-13H2
InChIKeyWLYIJOQWRGUNGY-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.07
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline

1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline (PubChem CID 166215345) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline
PubChem CID166215345
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(Cc1ccc(Cl)nc1)N1CC(n2cccn2)Cc2ccccc21
InChIInChI=1S/C18H17ClN4O2S/c19-18-7-6-14(11-20-18)13-26(24,25)23-12-16(22-9-3-8-21-22)10-15-4-1-2-5-17(15)23/h1-9,11,16H,10,12-13H2
InChIKeyWLYIJOQWRGUNGY-UHFFFAOYSA-N
XLogP3.07
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline (CID 166215345) is 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline is O=S(=O)(Cc1ccc(Cl)nc1)N1CC(n2cccn2)Cc2ccccc21.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline?
The InChIKey is WLYIJOQWRGUNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c19-18-7-6-14(11-20-18)13-26(24,25)23-12-16(22-9-3-8-21-22)10-15-4-1-2-5-17(15)23/h1-9,11,16H,10,12-13H2.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline?
1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline has a molecular weight of 388.88 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-pyrazol-1-yl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 166215345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).