2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid

C13H7Cl3N2O5 — CID 70383915

IUPAC2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid
SMILESCn1ncc(Cl)c1C(=O)c1cc(Cl)c2c(c1)OC(Cl)(C(=O)O)O2
InChIInChI=1S/C13H7Cl3N2O5/c1-18-9(7(15)4-17-18)10(19)5-2-6(14)11-8(3-5)22-13(16,23-11)12(20)21/h2-4H,1H3,(H,20,21)
InChIKeyNTYMTKNHSUNBRV-UHFFFAOYSA-N
MW377.57 g/mol
LogP2.71
Rot. Bonds3

About 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid

2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid (PubChem CID 70383915) has the molecular formula C13H7Cl3N2O5 and a molecular weight of 377.57 g/mol. Its IUPAC name is 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid.

Molecular Properties

Compound Name2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid
PubChem CID70383915
Molecular FormulaC13H7Cl3N2O5
Molecular Weight377.57 g/mol
Exact Mass375.94
IUPAC Name2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid
SMILESCn1ncc(Cl)c1C(=O)c1cc(Cl)c2c(c1)OC(Cl)(C(=O)O)O2
InChIInChI=1S/C13H7Cl3N2O5/c1-18-9(7(15)4-17-18)10(19)5-2-6(14)11-8(3-5)22-13(16,23-11)12(20)21/h2-4H,1H3,(H,20,21)
InChIKeyNTYMTKNHSUNBRV-UHFFFAOYSA-N
XLogP2.71
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic 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 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid?
The IUPAC name of 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid (CID 70383915) is 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid.
What is the SMILES notation for 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid?
The canonical SMILES for 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid is Cn1ncc(Cl)c1C(=O)c1cc(Cl)c2c(c1)OC(Cl)(C(=O)O)O2.
What is the InChIKey of 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid?
The InChIKey is NTYMTKNHSUNBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2O5/c1-18-9(7(15)4-17-18)10(19)5-2-6(14)11-8(3-5)22-13(16,23-11)12(20)21/h2-4H,1H3,(H,20,21).
What are the key properties of 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid?
2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid has a molecular weight of 377.57 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(4-chloro-1-methylpyrazole-5-carbonyl)-1,3-benzodioxole-2-carboxylic acid is sourced from PubChem (CID 70383915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).