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

C20H15ClF3N3O2S — CID 3810504

IUPAC[[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClF3N3O2S/c1-27-18(30-12-13-7-9-15(21)10-8-13)16(17(26-27)20(22,23)24)11-25-29-19(28)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyCXMAQFKCQADJID-UHFFFAOYSA-N
MW453.87 g/mol
LogP5.58
Rot. Bonds6

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

[[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate (PubChem CID 3810504) has the molecular formula C20H15ClF3N3O2S and a molecular weight of 453.87 g/mol. Its IUPAC name is [[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate.

Molecular Properties

Compound Name[[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
PubChem CID3810504
Molecular FormulaC20H15ClF3N3O2S
Molecular Weight453.87 g/mol
Exact Mass453.05
IUPAC Name[[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClF3N3O2S/c1-27-18(30-12-13-7-9-15(21)10-8-13)16(17(26-27)20(22,23)24)11-25-29-19(28)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyCXMAQFKCQADJID-UHFFFAOYSA-N
XLogP5.58
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 55.58
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-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The IUPAC name of [[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate (CID 3810504) is [[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate.
What is the SMILES notation for [[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The canonical SMILES for [[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate is Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccc(Cl)cc1.
What is the InChIKey of [[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The InChIKey is CXMAQFKCQADJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2S/c1-27-18(30-12-13-7-9-15(21)10-8-13)16(17(26-27)20(22,23)24)11-25-29-19(28)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of [[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
[[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate has a molecular weight of 453.87 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate is sourced from PubChem (CID 3810504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).