4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid

C20H15Cl2N3O3 — CID 122454889

IUPAC4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)ccnc3Cl)c3c2CCCC3)cc1
InChIInChI=1S/C20H15Cl2N3O3/c21-14-9-10-23-18(22)16(14)19(26)25-15-4-2-1-3-13(15)17(24-25)11-5-7-12(8-6-11)20(27)28/h5-10H,1-4H2,(H,27,28)
InChIKeySQEUIBJLRWKSFD-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.52
Rot. Bonds3

About 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid

4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid (PubChem CID 122454889) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
PubChem CID122454889
Molecular FormulaC20H15Cl2N3O3
Molecular Weight416.26 g/mol
Exact Mass415.05
IUPAC Name4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)ccnc3Cl)c3c2CCCC3)cc1
InChIInChI=1S/C20H15Cl2N3O3/c21-14-9-10-23-18(22)16(14)19(26)25-15-4-2-1-3-13(15)17(24-25)11-5-7-12(8-6-11)20(27)28/h5-10H,1-4H2,(H,27,28)
InChIKeySQEUIBJLRWKSFD-UHFFFAOYSA-N
XLogP4.52
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-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 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid (CID 122454889) is 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)ccnc3Cl)c3c2CCCC3)cc1.
What is the InChIKey of 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
The InChIKey is SQEUIBJLRWKSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c21-14-9-10-23-18(22)16(14)19(26)25-15-4-2-1-3-13(15)17(24-25)11-5-7-12(8-6-11)20(27)28/h5-10H,1-4H2,(H,27,28).
What are the key properties of 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid?
4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid has a molecular weight of 416.26 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid is sourced from PubChem (CID 122454889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).