4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole

C4H3Cl2FN2S — CID 23149183

IUPAC4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole
SMILESFC(Cl)(Cl)Sc1cn[nH]c1
InChIInChI=1S/C4H3Cl2FN2S/c5-4(6,7)10-3-1-8-9-2-3/h1-2H,(H,8,9)
InChIKeyVSLWAHQKISOFPP-UHFFFAOYSA-N
MW201.05 g/mol
LogP2.56
Rot. Bonds2

About 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole

4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole (PubChem CID 23149183) has the molecular formula C4H3Cl2FN2S and a molecular weight of 201.05 g/mol. Its IUPAC name is 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole.

Molecular Properties

Compound Name4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole
PubChem CID23149183
Molecular FormulaC4H3Cl2FN2S
Molecular Weight201.05 g/mol
Exact Mass199.94
IUPAC Name4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole
SMILESFC(Cl)(Cl)Sc1cn[nH]c1
InChIInChI=1S/C4H3Cl2FN2S/c5-4(6,7)10-3-1-8-9-2-3/h1-2H,(H,8,9)
InChIKeyVSLWAHQKISOFPP-UHFFFAOYSA-N
XLogP2.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.05
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole 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 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole?
The IUPAC name of 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole (CID 23149183) is 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole.
What is the SMILES notation for 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole?
The canonical SMILES for 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole is FC(Cl)(Cl)Sc1cn[nH]c1.
What is the InChIKey of 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole?
The InChIKey is VSLWAHQKISOFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl2FN2S/c5-4(6,7)10-3-1-8-9-2-3/h1-2H,(H,8,9).
What are the key properties of 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole?
4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole has a molecular weight of 201.05 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dichloro(fluoro)methyl]sulfanyl-1H-pyrazole is sourced from PubChem (CID 23149183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).