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

C17H15ClF3N3O2S — CID 1473703

IUPAC[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)C2CC2)c1SCc1ccccc1Cl
InChIInChI=1S/C17H15ClF3N3O2S/c1-24-15(27-9-11-4-2-3-5-13(11)18)12(14(23-24)17(19,20)21)8-22-26-16(25)10-6-7-10/h2-5,8,10H,6-7,9H2,1H3
InChIKeyOBRRGIWBKGNSEI-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.67
Rot. Bonds6

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

[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate (PubChem CID 1473703) has the molecular formula C17H15ClF3N3O2S and a molecular weight of 417.84 g/mol. Its IUPAC name is [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate
PubChem CID1473703
Molecular FormulaC17H15ClF3N3O2S
Molecular Weight417.84 g/mol
Exact Mass417.05
IUPAC Name[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)C2CC2)c1SCc1ccccc1Cl
InChIInChI=1S/C17H15ClF3N3O2S/c1-24-15(27-9-11-4-2-3-5-13(11)18)12(14(23-24)17(19,20)21)8-22-26-16(25)10-6-7-10/h2-5,8,10H,6-7,9H2,1H3
InChIKeyOBRRGIWBKGNSEI-UHFFFAOYSA-N
XLogP4.67
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate?
The IUPAC name of [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate (CID 1473703) is [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate.
What is the SMILES notation for [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate?
The canonical SMILES for [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate is Cn1nc(C(F)(F)F)c(C=NOC(=O)C2CC2)c1SCc1ccccc1Cl.
What is the InChIKey of [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate?
The InChIKey is OBRRGIWBKGNSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2S/c1-24-15(27-9-11-4-2-3-5-13(11)18)12(14(23-24)17(19,20)21)8-22-26-16(25)10-6-7-10/h2-5,8,10H,6-7,9H2,1H3.
What are the key properties of [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate?
[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate has a molecular weight of 417.84 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate is sourced from PubChem (CID 1473703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).