3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H15ClN6 — CID 4582543

IUPAC3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(-c2ccccc2)n(-c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)n1
InChIInChI=1S/C21H15ClN6/c1-14-13-18(15-5-3-2-4-6-15)27(25-14)20-12-11-19-23-24-21(28(19)26-20)16-7-9-17(22)10-8-16/h2-13H,1H3
InChIKeyUYGDAYMXZHUYKO-UHFFFAOYSA-N
MW386.85 g/mol
LogP4.61
Rot. Bonds3

About 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 4582543) has the molecular formula C21H15ClN6 and a molecular weight of 386.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID4582543
Molecular FormulaC21H15ClN6
Molecular Weight386.85 g/mol
Exact Mass386.10
IUPAC Name3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(-c2ccccc2)n(-c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)n1
InChIInChI=1S/C21H15ClN6/c1-14-13-18(15-5-3-2-4-6-15)27(25-14)20-12-11-19-23-24-21(28(19)26-20)16-7-9-17(22)10-8-16/h2-13H,1H3
InChIKeyUYGDAYMXZHUYKO-UHFFFAOYSA-N
XLogP4.61
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 4582543) is 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cc(-c2ccccc2)n(-c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is UYGDAYMXZHUYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6/c1-14-13-18(15-5-3-2-4-6-15)27(25-14)20-12-11-19-23-24-21(28(19)26-20)16-7-9-17(22)10-8-16/h2-13H,1H3.
What are the key properties of 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 386.85 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 4582543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).