2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid

C21H16ClN3O2 — CID 16643824

IUPAC2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid
SMILESCc1cc(C)n(-c2c(-c3ccc(Cl)cc3)nc3ccccc3c2C(=O)O)n1
InChIInChI=1S/C21H16ClN3O2/c1-12-11-13(2)25(24-12)20-18(21(26)27)16-5-3-4-6-17(16)23-19(20)14-7-9-15(22)10-8-14/h3-11H,1-2H3,(H,26,27)
InChIKeyWZLWRNNWJNSTJQ-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.06
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid

2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid (PubChem CID 16643824) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid
PubChem CID16643824
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid
SMILESCc1cc(C)n(-c2c(-c3ccc(Cl)cc3)nc3ccccc3c2C(=O)O)n1
InChIInChI=1S/C21H16ClN3O2/c1-12-11-13(2)25(24-12)20-18(21(26)27)16-5-3-4-6-17(16)23-19(20)14-7-9-15(22)10-8-14/h3-11H,1-2H3,(H,26,27)
InChIKeyWZLWRNNWJNSTJQ-UHFFFAOYSA-N
XLogP5.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid (CID 16643824) is 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid is Cc1cc(C)n(-c2c(-c3ccc(Cl)cc3)nc3ccccc3c2C(=O)O)n1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid?
The InChIKey is WZLWRNNWJNSTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-12-11-13(2)25(24-12)20-18(21(26)27)16-5-3-4-6-17(16)23-19(20)14-7-9-15(22)10-8-14/h3-11H,1-2H3,(H,26,27).
What are the key properties of 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid?
2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid has a molecular weight of 377.83 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 16643824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).