4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C21H18ClN3O3S — CID 5143081

IUPAC4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)cc2c1
InChIInChI=1S/C21H18ClN3O3S/c1-12-4-5-15-13(9-12)10-14(21(22)23-15)17-11-16(18-3-2-8-29-18)24-25(17)19(26)6-7-20(27)28/h2-5,8-10,17H,6-7,11H2,1H3,(H,27,28)
InChIKeyXLQROXSEHISHMD-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.80
Rot. Bonds5

About 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 5143081) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID5143081
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)cc2c1
InChIInChI=1S/C21H18ClN3O3S/c1-12-4-5-15-13(9-12)10-14(21(22)23-15)17-11-16(18-3-2-8-29-18)24-25(17)19(26)6-7-20(27)28/h2-5,8-10,17H,6-7,11H2,1H3,(H,27,28)
InChIKeyXLQROXSEHISHMD-UHFFFAOYSA-N
XLogP4.80
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 5143081) is 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)cc2c1.
What is the InChIKey of 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is XLQROXSEHISHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-12-4-5-15-13(9-12)10-14(21(22)23-15)17-11-16(18-3-2-8-29-18)24-25(17)19(26)6-7-20(27)28/h2-5,8-10,17H,6-7,11H2,1H3,(H,27,28).
What are the key properties of 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 427.91 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 5143081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).