[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C26H19Cl2N3O2 — CID 86819945

IUPAC[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1cccc2cc(C3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccccc3)c(Cl)nc12
InChIInChI=1S/C26H19Cl2N3O2/c1-33-23-12-6-10-18-14-20(25(28)29-24(18)23)22-15-21(17-9-5-11-19(27)13-17)30-31(22)26(32)16-7-3-2-4-8-16/h2-14,22H,15H2,1H3
InChIKeyUZBSSZKHMJVLSU-UHFFFAOYSA-N
MW476.36 g/mol
LogP6.54
Rot. Bonds4

About [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 86819945) has the molecular formula C26H19Cl2N3O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID86819945
Molecular FormulaC26H19Cl2N3O2
Molecular Weight476.36 g/mol
Exact Mass475.09
IUPAC Name[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1cccc2cc(C3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccccc3)c(Cl)nc12
InChIInChI=1S/C26H19Cl2N3O2/c1-33-23-12-6-10-18-14-20(25(28)29-24(18)23)22-15-21(17-9-5-11-19(27)13-17)30-31(22)26(32)16-7-3-2-4-8-16/h2-14,22H,15H2,1H3
InChIKeyUZBSSZKHMJVLSU-UHFFFAOYSA-N
XLogP6.54
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 56.54
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

[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 99797634
4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99797619
[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone
CID 98262456
4-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 132587451
5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 86820229
[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 40909960
[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
CID 99796176
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41068476
1-[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 99796353
1-[3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4033696
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7824641
[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 97063903

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 86819945) is [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is COc1cccc2cc(C3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccccc3)c(Cl)nc12.
What is the InChIKey of [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is UZBSSZKHMJVLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O2/c1-33-23-12-6-10-18-14-20(25(28)29-24(18)23)22-15-21(17-9-5-11-19(27)13-17)30-31(22)26(32)16-7-3-2-4-8-16/h2-14,22H,15H2,1H3.
What are the key properties of [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 476.36 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 86819945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).