[4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate

C11H7N5S — CID 121005973

IUPAC[4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate
SMILESN#CSc1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C11H7N5S/c12-5-8-6-15-16(11(8)14)9-1-3-10(4-2-9)17-7-13/h1-4,6H,14H2
InChIKeyZTIHELJFEBCYOB-UHFFFAOYSA-N
MW241.28 g/mol
LogP1.90
Rot. Bonds2

About [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate

[4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate (PubChem CID 121005973) has the molecular formula C11H7N5S and a molecular weight of 241.28 g/mol. Its IUPAC name is [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate
PubChem CID121005973
Molecular FormulaC11H7N5S
Molecular Weight241.28 g/mol
Exact Mass241.04
IUPAC Name[4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate
SMILESN#CSc1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C11H7N5S/c12-5-8-6-15-16(11(8)14)9-1-3-10(4-2-9)17-7-13/h1-4,6H,14H2
InChIKeyZTIHELJFEBCYOB-UHFFFAOYSA-N
XLogP1.90
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate?
The IUPAC name of [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate (CID 121005973) is [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate.
What is the SMILES notation for [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate?
The canonical SMILES for [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate is N#CSc1ccc(-n2ncc(C#N)c2N)cc1.
What is the InChIKey of [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate?
The InChIKey is ZTIHELJFEBCYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5S/c12-5-8-6-15-16(11(8)14)9-1-3-10(4-2-9)17-7-13/h1-4,6H,14H2.
What are the key properties of [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate?
[4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate has a molecular weight of 241.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate is sourced from PubChem (CID 121005973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).