[[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate

C20H15ClF3N3O2S — CID 3453637

IUPAC[[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=Cc2c(C(F)(F)F)nn(C)c2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H15ClF3N3O2S/c1-12-3-5-13(6-4-12)19(28)29-25-11-16-17(20(22,23)24)26-27(2)18(16)30-15-9-7-14(21)8-10-15/h3-11H,1-2H3
InChIKeySMERRBPSVMFUJP-UHFFFAOYSA-N
MW453.87 g/mol
LogP5.74
Rot. Bonds5

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

[[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate (PubChem CID 3453637) has the molecular formula C20H15ClF3N3O2S and a molecular weight of 453.87 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate.

Molecular Properties

Compound Name[[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate
PubChem CID3453637
Molecular FormulaC20H15ClF3N3O2S
Molecular Weight453.87 g/mol
Exact Mass453.05
IUPAC Name[[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=Cc2c(C(F)(F)F)nn(C)c2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H15ClF3N3O2S/c1-12-3-5-13(6-4-12)19(28)29-25-11-16-17(20(22,23)24)26-27(2)18(16)30-15-9-7-14(21)8-10-15/h3-11H,1-2H3
InChIKeySMERRBPSVMFUJP-UHFFFAOYSA-N
XLogP5.74
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 55.74
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)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate?
The IUPAC name of [[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate (CID 3453637) is [[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate.
What is the SMILES notation for [[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate?
The canonical SMILES for [[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate is Cc1ccc(C(=O)ON=Cc2c(C(F)(F)F)nn(C)c2Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of [[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate?
The InChIKey is SMERRBPSVMFUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2S/c1-12-3-5-13(6-4-12)19(28)29-25-11-16-17(20(22,23)24)26-27(2)18(16)30-15-9-7-14(21)8-10-15/h3-11H,1-2H3.
What are the key properties of [[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate?
[[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate has a molecular weight of 453.87 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate is sourced from PubChem (CID 3453637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).