5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride

C13H9Cl2F3N2OS — CID 87821423

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESCn1nc(C(F)(F)F)c(C(=O)Cl)c1SCc1ccccc1Cl
InChIInChI=1S/C13H9Cl2F3N2OS/c1-20-12(22-6-7-4-2-3-5-8(7)14)9(11(15)21)10(19-20)13(16,17)18/h2-5H,6H2,1H3
InChIKeyBWFCGOIVGIMTPK-UHFFFAOYSA-N
MW369.20 g/mol
LogP4.76
Rot. Bonds4

About 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride

5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (PubChem CID 87821423) has the molecular formula C13H9Cl2F3N2OS and a molecular weight of 369.20 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
PubChem CID87821423
Molecular FormulaC13H9Cl2F3N2OS
Molecular Weight369.20 g/mol
Exact Mass367.98
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESCn1nc(C(F)(F)F)c(C(=O)Cl)c1SCc1ccccc1Cl
InChIInChI=1S/C13H9Cl2F3N2OS/c1-20-12(22-6-7-4-2-3-5-8(7)14)9(11(15)21)10(19-20)13(16,17)18/h2-5H,6H2,1H3
InChIKeyBWFCGOIVGIMTPK-UHFFFAOYSA-N
XLogP4.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-5-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91038086
1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 86629852
ethyl 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 170872038
[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4078363
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine
CID 103290885
4-chloro-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481630
4-[(2-chlorophenyl)methylsulfanylmethyl]-5-(2,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 3528441
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 14836867
1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 2783021
N-[(2-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 47000839
1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 2974870
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 108756670

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (CID 87821423) is 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is Cn1nc(C(F)(F)F)c(C(=O)Cl)c1SCc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The InChIKey is BWFCGOIVGIMTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2OS/c1-20-12(22-6-7-4-2-3-5-8(7)14)9(11(15)21)10(19-20)13(16,17)18/h2-5H,6H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride has a molecular weight of 369.20 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 87821423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).