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

C23H22ClN3O2 — CID 97058526

IUPAC1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(C)=O)c(Cl)nc2c1
InChIInChI=1S/C23H22ClN3O2/c1-4-29-18-9-8-17-11-19(23(24)25-20(17)12-18)22-13-21(26-27(22)15(3)28)16-7-5-6-14(2)10-16/h5-12,22H,4,13H2,1-3H3/t22-/m1/s1
InChIKeyYWJXDWCRCBBJPX-JOCHJYFZSA-N
MW407.90 g/mol
LogP5.29
Rot. Bonds4

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

1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 97058526) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID97058526
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(C)=O)c(Cl)nc2c1
InChIInChI=1S/C23H22ClN3O2/c1-4-29-18-9-8-17-11-19(23(24)25-20(17)12-18)22-13-21(26-27(22)15(3)28)16-7-5-6-14(2)10-16/h5-12,22H,4,13H2,1-3H3/t22-/m1/s1
InChIKeyYWJXDWCRCBBJPX-JOCHJYFZSA-N
XLogP5.29
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

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
1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092936
5-[(3R)-5-(3-bromophenyl)-3-(2-chloro-7-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 98144999
6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
CID 155903582
1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 96533971
4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96533978
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3763187
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
[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 40909960
5-[(3S)-3-(2-chloro-7-methylquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 92848135
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7824641

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 97058526) is 1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCOc1ccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(C)=O)c(Cl)nc2c1.
What is the InChIKey of 1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YWJXDWCRCBBJPX-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-4-29-18-9-8-17-11-19(23(24)25-20(17)12-18)22-13-21(26-27(22)15(3)28)16-7-5-6-14(2)10-16/h5-12,22H,4,13H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 407.90 g/mol, XLogP of 5.29, 4 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-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 97058526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).