4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine

C17H10ClIN4 — CID 137061803

IUPAC4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine
SMILESClc1c(-c2ccccc2)nnc2n[nH]c(-c3ccc(I)cc3)c12
InChIInChI=1S/C17H10ClIN4/c18-14-13-15(11-6-8-12(19)9-7-11)20-22-17(13)23-21-16(14)10-4-2-1-3-5-10/h1-9H,(H,20,22,23)
InChIKeyBSTSYWUGWUXNDC-UHFFFAOYSA-N
MW432.65 g/mol
LogP4.94
Rot. Bonds2

About 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine

4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine (PubChem CID 137061803) has the molecular formula C17H10ClIN4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine
PubChem CID137061803
Molecular FormulaC17H10ClIN4
Molecular Weight432.65 g/mol
Exact Mass431.96
IUPAC Name4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine
SMILESClc1c(-c2ccccc2)nnc2n[nH]c(-c3ccc(I)cc3)c12
InChIInChI=1S/C17H10ClIN4/c18-14-13-15(11-6-8-12(19)9-7-11)20-22-17(13)23-21-16(14)10-4-2-1-3-5-10/h1-9H,(H,20,22,23)
InChIKeyBSTSYWUGWUXNDC-UHFFFAOYSA-N
XLogP4.94
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine (CID 137061803) is 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine is Clc1c(-c2ccccc2)nnc2n[nH]c(-c3ccc(I)cc3)c12.
What is the InChIKey of 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine?
The InChIKey is BSTSYWUGWUXNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClIN4/c18-14-13-15(11-6-8-12(19)9-7-11)20-22-17(13)23-21-16(14)10-4-2-1-3-5-10/h1-9H,(H,20,22,23).
What are the key properties of 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine?
4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine has a molecular weight of 432.65 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-iodophenyl)-5-phenyl-2H-pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 137061803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).