(E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine

C13H12ClF3N4S — CID 87821615

IUPAC(E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine
SMILESCn1nc(C(F)(F)F)c(/C=N/N)c1SCc1ccccc1Cl
InChIInChI=1S/C13H12ClF3N4S/c1-21-12(22-7-8-4-2-3-5-10(8)14)9(6-19-18)11(20-21)13(15,16)17/h2-6H,7,18H2,1H3/b19-6+
InChIKeyARSTWGGUNHLIQV-KPSZGOFPSA-N
MW348.78 g/mol
LogP3.68
Rot. Bonds4

About (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine

(E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine (PubChem CID 87821615) has the molecular formula C13H12ClF3N4S and a molecular weight of 348.78 g/mol. Its IUPAC name is (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine.

Molecular Properties

Compound Name(E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine
PubChem CID87821615
Molecular FormulaC13H12ClF3N4S
Molecular Weight348.78 g/mol
Exact Mass348.04
IUPAC Name(E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine
SMILESCn1nc(C(F)(F)F)c(/C=N/N)c1SCc1ccccc1Cl
InChIInChI=1S/C13H12ClF3N4S/c1-21-12(22-7-8-4-2-3-5-10(8)14)9(6-19-18)11(20-21)13(15,16)17/h2-6H,7,18H2,1H3/b19-6+
InChIKeyARSTWGGUNHLIQV-KPSZGOFPSA-N
XLogP3.68
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine?
The IUPAC name of (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine (CID 87821615) is (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine.
What is the SMILES notation for (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine?
The canonical SMILES for (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine is Cn1nc(C(F)(F)F)c(/C=N/N)c1SCc1ccccc1Cl.
What is the InChIKey of (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine?
The InChIKey is ARSTWGGUNHLIQV-KPSZGOFPSA-N. The full InChI is InChI=1S/C13H12ClF3N4S/c1-21-12(22-7-8-4-2-3-5-10(8)14)9(6-19-18)11(20-21)13(15,16)17/h2-6H,7,18H2,1H3/b19-6+.
What are the key properties of (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine?
(E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine has a molecular weight of 348.78 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine is sourced from PubChem (CID 87821615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).