1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone

C15H14ClN3O2 — CID 2777938

IUPAC1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
SMILESCOc1ccc2nc(Cl)c(C3CNN=C3C(C)=O)cc2c1
InChIInChI=1S/C15H14ClN3O2/c1-8(20)14-12(7-17-19-14)11-6-9-5-10(21-2)3-4-13(9)18-15(11)16/h3-6,12,17H,7H2,1-2H3
InChIKeyNSGSNRAYUDZLLI-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.53
Rot. Bonds3

About 1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone

1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone (PubChem CID 2777938) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
PubChem CID2777938
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
SMILESCOc1ccc2nc(Cl)c(C3CNN=C3C(C)=O)cc2c1
InChIInChI=1S/C15H14ClN3O2/c1-8(20)14-12(7-17-19-14)11-6-9-5-10(21-2)3-4-13(9)18-15(11)16/h3-6,12,17H,7H2,1-2H3
InChIKeyNSGSNRAYUDZLLI-UHFFFAOYSA-N
XLogP2.53
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone (CID 2777938) is 1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone is COc1ccc2nc(Cl)c(C3CNN=C3C(C)=O)cc2c1.
What is the InChIKey of 1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone?
The InChIKey is NSGSNRAYUDZLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-8(20)14-12(7-17-19-14)11-6-9-5-10(21-2)3-4-13(9)18-15(11)16/h3-6,12,17H,7H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone?
1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone has a molecular weight of 303.75 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-methoxyquinolin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 2777938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).