1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C21H17Cl2N3O2 — CID 97092936

IUPAC1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(C)=O)c(Cl)nc2c1
InChIInChI=1S/C21H17Cl2N3O2/c1-12(27)26-20(11-19(25-26)13-4-3-5-15(22)8-13)17-9-14-6-7-16(28-2)10-18(14)24-21(17)23/h3-10,20H,11H2,1-2H3/t20-/m1/s1
InChIKeyNXJGHEBGIKPHTB-HXUWFJFHSA-N
MW414.29 g/mol
LogP5.25
Rot. Bonds3

About 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 97092936) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID97092936
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Name1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(C)=O)c(Cl)nc2c1
InChIInChI=1S/C21H17Cl2N3O2/c1-12(27)26-20(11-19(25-26)13-4-3-5-15(22)8-13)17-9-14-6-7-16(28-2)10-18(14)24-21(17)23/h3-10,20H,11H2,1-2H3/t20-/m1/s1
InChIKeyNXJGHEBGIKPHTB-HXUWFJFHSA-N
XLogP5.25
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41094758
[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 40909960
[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 5122184
[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone
CID 98262456
1-[3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71946007
[(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
CID 40818636
6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
CID 155903578
4-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71844148
1-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 1418708
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71844184

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 97092936) is 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(C)=O)c(Cl)nc2c1.
What is the InChIKey of 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is NXJGHEBGIKPHTB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-12(27)26-20(11-19(25-26)13-4-3-5-15(22)8-13)17-9-14-6-7-16(28-2)10-18(14)24-21(17)23/h3-10,20H,11H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 414.29 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 97092936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).