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

C22H20ClN3O3S — CID 3801855

IUPAC5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1
InChIInChI=1S/C22H20ClN3O3S/c1-13-7-8-16-14(10-13)11-15(22(23)24-16)18-12-17(19-4-3-9-30-19)25-26(18)20(27)5-2-6-21(28)29/h3-4,7-11,18H,2,5-6,12H2,1H3,(H,28,29)
InChIKeyACGQCSJCKMYSIK-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.19
Rot. Bonds6

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

5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 3801855) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID3801855
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1
InChIInChI=1S/C22H20ClN3O3S/c1-13-7-8-16-14(10-13)11-15(22(23)24-16)18-12-17(19-4-3-9-30-19)25-26(18)20(27)5-2-6-21(28)29/h3-4,7-11,18H,2,5-6,12H2,1H3,(H,28,29)
InChIKeyACGQCSJCKMYSIK-UHFFFAOYSA-N
XLogP5.19
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.19
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 5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 3801855) is 5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1.
What is the InChIKey of 5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is ACGQCSJCKMYSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-13-7-8-16-14(10-13)11-15(22(23)24-16)18-12-17(19-4-3-9-30-19)25-26(18)20(27)5-2-6-21(28)29/h3-4,7-11,18H,2,5-6,12H2,1H3,(H,28,29).
What are the key properties of 5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 441.94 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 3801855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).