[1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate

C13H11Cl2N3OS — CID 19989990

IUPAC[1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate
SMILESCCn1c(C)c(SC#N)c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3OS/c1-3-17-8(2)12(20-7-16)13(19)18(17)9-4-5-10(14)11(15)6-9/h4-6H,3H2,1-2H3
InChIKeyRTNPPSSFAKLVLC-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.85
Rot. Bonds3

About [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate

[1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate (PubChem CID 19989990) has the molecular formula C13H11Cl2N3OS and a molecular weight of 328.22 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate
PubChem CID19989990
Molecular FormulaC13H11Cl2N3OS
Molecular Weight328.22 g/mol
Exact Mass327.00
IUPAC Name[1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate
SMILESCCn1c(C)c(SC#N)c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3OS/c1-3-17-8(2)12(20-7-16)13(19)18(17)9-4-5-10(14)11(15)6-9/h4-6H,3H2,1-2H3
InChIKeyRTNPPSSFAKLVLC-UHFFFAOYSA-N
XLogP3.85
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-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 [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate?
The IUPAC name of [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate (CID 19989990) is [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate?
The canonical SMILES for [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate is CCn1c(C)c(SC#N)c(=O)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate?
The InChIKey is RTNPPSSFAKLVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3OS/c1-3-17-8(2)12(20-7-16)13(19)18(17)9-4-5-10(14)11(15)6-9/h4-6H,3H2,1-2H3.
What are the key properties of [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate?
[1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate has a molecular weight of 328.22 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-2-ethyl-3-methyl-5-oxopyrazol-4-yl] thiocyanate is sourced from PubChem (CID 19989990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).