3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

C26H19ClIN3O2 — CID 161246630

IUPAC3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCc1ccc2cc(C3CC(c4ccc(I)cc4)=NN3c3cccc(C(=O)O)c3)c(Cl)nc2c1
InChIInChI=1S/C26H19ClIN3O2/c1-15-5-6-17-13-21(25(27)29-22(17)11-15)24-14-23(16-7-9-19(28)10-8-16)30-31(24)20-4-2-3-18(12-20)26(32)33/h2-13,24H,14H2,1H3,(H,32,33)
InChIKeyJPWQMXLQGCTUBQ-UHFFFAOYSA-N
MW567.81 g/mol
LogP6.86
Rot. Bonds4

About 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 161246630) has the molecular formula C26H19ClIN3O2 and a molecular weight of 567.81 g/mol. Its IUPAC name is 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID161246630
Molecular FormulaC26H19ClIN3O2
Molecular Weight567.81 g/mol
Exact Mass567.02
IUPAC Name3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCc1ccc2cc(C3CC(c4ccc(I)cc4)=NN3c3cccc(C(=O)O)c3)c(Cl)nc2c1
InChIInChI=1S/C26H19ClIN3O2/c1-15-5-6-17-13-21(25(27)29-22(17)11-15)24-14-23(16-7-9-19(28)10-8-16)30-31(24)20-4-2-3-18(12-20)26(32)33/h2-13,24H,14H2,1H3,(H,32,33)
InChIKeyJPWQMXLQGCTUBQ-UHFFFAOYSA-N
XLogP6.86
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.81
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 161246630) is 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is Cc1ccc2cc(C3CC(c4ccc(I)cc4)=NN3c3cccc(C(=O)O)c3)c(Cl)nc2c1.
What is the InChIKey of 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is JPWQMXLQGCTUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClIN3O2/c1-15-5-6-17-13-21(25(27)29-22(17)11-15)24-14-23(16-7-9-19(28)10-8-16)30-31(24)20-4-2-3-18(12-20)26(32)33/h2-13,24H,14H2,1H3,(H,32,33).
What are the key properties of 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 567.81 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-iodophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 161246630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).