1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C23H22ClN3O3 — CID 41068476

IUPAC1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)cc1OC
InChIInChI=1S/C23H22ClN3O3/c1-13-6-5-7-16-10-17(23(24)25-22(13)16)19-12-18(26-27(19)14(2)28)15-8-9-20(29-3)21(11-15)30-4/h5-11,19H,12H2,1-4H3/t19-/m1/s1
InChIKeyRVZDTPXDDZUURQ-LJQANCHMSA-N
MW423.90 g/mol
LogP4.91
Rot. Bonds4

About 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41068476) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41068476
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)cc1OC
InChIInChI=1S/C23H22ClN3O3/c1-13-6-5-7-16-10-17(23(24)25-22(13)16)19-12-18(26-27(19)14(2)28)15-8-9-20(29-3)21(11-15)30-4/h5-11,19H,12H2,1-4H3/t19-/m1/s1
InChIKeyRVZDTPXDDZUURQ-LJQANCHMSA-N
XLogP4.91
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7824641
1-[3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4033696
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3763187
1-[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 99796353
4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92650579
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[(3R)-3-(2-chloro-6-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186065
4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99797619
[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 86819945
[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone
CID 98262456
1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092936

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41068476) is 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)cc1OC.
What is the InChIKey of 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RVZDTPXDDZUURQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-13-6-5-7-16-10-17(23(24)25-22(13)16)19-12-18(26-27(19)14(2)28)15-8-9-20(29-3)21(11-15)30-4/h5-11,19H,12H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 423.90 g/mol, XLogP of 4.91, 4 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-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41068476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).