[5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate

C19H12Cl2N6S — CID 44629555

IUPAC[5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate
SMILESN#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12
InChIInChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
InChIKeyAHPKUZJCNHGFQA-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.28
Rot. Bonds5

About [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate

[5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate (PubChem CID 44629555) has the molecular formula C19H12Cl2N6S and a molecular weight of 427.32 g/mol. Its IUPAC name is [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate.

Molecular Properties

Compound Name[5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate
PubChem CID44629555
Molecular FormulaC19H12Cl2N6S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name[5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate
SMILESN#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12
InChIInChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
InChIKeyAHPKUZJCNHGFQA-UHFFFAOYSA-N
XLogP5.28
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate 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 [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate?
The IUPAC name of [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate (CID 44629555) is [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate.
What is the SMILES notation for [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate?
The canonical SMILES for [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate is N#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12.
What is the InChIKey of [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate?
The InChIKey is AHPKUZJCNHGFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2.
What are the key properties of [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate?
[5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate has a molecular weight of 427.32 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dichlorophenyl)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate is sourced from PubChem (CID 44629555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).