(5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate

C13H12N4S — CID 115345256

IUPAC(5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate
SMILESN#CSc1c(C2CC2)nn(-c2ccccc2)c1N
InChIInChI=1S/C13H12N4S/c14-8-18-12-11(9-6-7-9)16-17(13(12)15)10-4-2-1-3-5-10/h1-5,9H,6-7,15H2
InChIKeyFCOISFLWGUKBPT-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.91
Rot. Bonds3

About (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate

(5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate (PubChem CID 115345256) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate.

Molecular Properties

Compound Name(5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate
PubChem CID115345256
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name(5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate
SMILESN#CSc1c(C2CC2)nn(-c2ccccc2)c1N
InChIInChI=1S/C13H12N4S/c14-8-18-12-11(9-6-7-9)16-17(13(12)15)10-4-2-1-3-5-10/h1-5,9H,6-7,15H2
InChIKeyFCOISFLWGUKBPT-UHFFFAOYSA-N
XLogP2.91
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate?
The IUPAC name of (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate (CID 115345256) is (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate.
What is the SMILES notation for (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate?
The canonical SMILES for (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate is N#CSc1c(C2CC2)nn(-c2ccccc2)c1N.
What is the InChIKey of (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate?
The InChIKey is FCOISFLWGUKBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-8-18-12-11(9-6-7-9)16-17(13(12)15)10-4-2-1-3-5-10/h1-5,9H,6-7,15H2.
What are the key properties of (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate?
(5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate has a molecular weight of 256.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate is sourced from PubChem (CID 115345256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).