1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C23H22ClN3O3 — CID 41094758

IUPAC1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(OC)c4)=NN3C(C)=O)cc2c1
InChIInChI=1S/C23H22ClN3O3/c1-4-30-18-8-9-20-16(11-18)12-19(23(24)25-20)22-13-21(26-27(22)14(2)28)15-6-5-7-17(10-15)29-3/h5-12,22H,4,13H2,1-3H3/t22-/m1/s1
InChIKeyIDEQDEARKLCLHI-JOCHJYFZSA-N
MW423.90 g/mol
LogP4.99
Rot. Bonds5

About 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41094758) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41094758
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(OC)c4)=NN3C(C)=O)cc2c1
InChIInChI=1S/C23H22ClN3O3/c1-4-30-18-8-9-20-16(11-18)12-19(23(24)25-20)22-13-21(26-27(22)14(2)28)15-6-5-7-17(10-15)29-3/h5-12,22H,4,13H2,1-3H3/t22-/m1/s1
InChIKeyIDEQDEARKLCLHI-JOCHJYFZSA-N
XLogP4.99
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.99
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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Related Compounds

2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 41094763
1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97058526
1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 23767044
1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092936
1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1387602
1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1410232
1-[3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71946007
[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone
CID 98262456
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71844184
5-[3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3568913
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3763187
6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
CID 155903582

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41094758) is 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(OC)c4)=NN3C(C)=O)cc2c1.
What is the InChIKey of 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is IDEQDEARKLCLHI-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-4-30-18-8-9-20-16(11-18)12-19(23(24)25-20)22-13-21(26-27(22)14(2)28)15-6-5-7-17(10-15)29-3/h5-12,22H,4,13H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 423.90 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41094758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).