6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid

C22H18ClN3O2 — CID 16643779

IUPAC6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)O)c2-n2nc(C)cc2C)cc1
InChIInChI=1S/C22H18ClN3O2/c1-12-4-6-15(7-5-12)20-21(26-14(3)10-13(2)25-26)19(22(27)28)17-11-16(23)8-9-18(17)24-20/h4-11H,1-3H3,(H,27,28)
InChIKeyMJSDWTGKAUMEAT-UHFFFAOYSA-N
MW391.86 g/mol
LogP5.36
Rot. Bonds3

About 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid

6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid (PubChem CID 16643779) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid
PubChem CID16643779
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)O)c2-n2nc(C)cc2C)cc1
InChIInChI=1S/C22H18ClN3O2/c1-12-4-6-15(7-5-12)20-21(26-14(3)10-13(2)25-26)19(22(27)28)17-11-16(23)8-9-18(17)24-20/h4-11H,1-3H3,(H,27,28)
InChIKeyMJSDWTGKAUMEAT-UHFFFAOYSA-N
XLogP5.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid
CID 16643824
6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 4712139
6-chloro-2-(4-methylphenyl)-3-morpholin-4-ylquinoline-4-carboxylic acid
CID 16643776
6-methyl-2-(4-methylphenyl)-3-pyrrolidin-1-ylquinoline-4-carboxylic acid
CID 16643746
6-methyl-2-(4-methylphenyl)-3-pyrazol-1-ylquinoline-4-carboxylic acid
CID 16643751
6-bromo-2-(4-methylphenyl)-3-pyrazol-1-ylquinoline-4-carboxylic acid
CID 16643787
3-(dimethylamino)-6-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 16643744
N'-[7-chloro-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]-4-methylbenzohydrazide
CID 102011257
6-chloro-3-hydroxy-2-(4-methylphenyl)quinazolin-4-one
CID 4538652
2-(4-chlorophenyl)-6-fluoro-3-hydroxyquinoline-4-carboxylic acid
CID 14498162
2-(4-chlorophenyl)-3-hydroxy-6-iodoquinoline-4-carboxylic acid
CID 14498148
2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-indole
CID 73351958

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid (CID 16643779) is 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid is Cc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)O)c2-n2nc(C)cc2C)cc1.
What is the InChIKey of 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid?
The InChIKey is MJSDWTGKAUMEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-12-4-6-15(7-5-12)20-21(26-14(3)10-13(2)25-26)19(22(27)28)17-11-16(23)8-9-18(17)24-20/h4-11H,1-3H3,(H,27,28).
What are the key properties of 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid?
6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid has a molecular weight of 391.86 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,5-dimethylpyrazol-1-yl)-2-(4-methylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 16643779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).