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'}

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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).