(3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate

C5H2Cl2IN3OS — CID 21297436

IUPAC(3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate
SMILESN#CSCOn1nc(Cl)c(I)c1Cl
InChIInChI=1S/C5H2Cl2IN3OS/c6-4-3(8)5(7)11(10-4)12-2-13-1-9/h2H2
InChIKeySOHCDSAQWKHWRV-UHFFFAOYSA-N
MW349.97 g/mol
LogP2.39
Rot. Bonds3

About (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate

(3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate (PubChem CID 21297436) has the molecular formula C5H2Cl2IN3OS and a molecular weight of 349.97 g/mol. Its IUPAC name is (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate.

Molecular Properties

Compound Name(3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate
PubChem CID21297436
Molecular FormulaC5H2Cl2IN3OS
Molecular Weight349.97 g/mol
Exact Mass348.83
IUPAC Name(3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate
SMILESN#CSCOn1nc(Cl)c(I)c1Cl
InChIInChI=1S/C5H2Cl2IN3OS/c6-4-3(8)5(7)11(10-4)12-2-13-1-9/h2H2
InChIKeySOHCDSAQWKHWRV-UHFFFAOYSA-N
XLogP2.39
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.97
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl 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 (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate?
The IUPAC name of (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate (CID 21297436) is (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate.
What is the SMILES notation for (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate?
The canonical SMILES for (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate is N#CSCOn1nc(Cl)c(I)c1Cl.
What is the InChIKey of (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate?
The InChIKey is SOHCDSAQWKHWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl2IN3OS/c6-4-3(8)5(7)11(10-4)12-2-13-1-9/h2H2.
What are the key properties of (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate?
(3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate has a molecular weight of 349.97 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-iodopyrazol-1-yl)oxymethyl thiocyanate is sourced from PubChem (CID 21297436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).