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

C24H24F3N3O2S — CID 5124996

IUPAC[[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H24F3N3O2S/c1-23(2,3)18-12-10-16(11-13-18)15-33-21-19(20(24(25,26)27)29-30(21)4)14-28-32-22(31)17-8-6-5-7-9-17/h5-14H,15H2,1-4H3
InChIKeyNBPVXBLNCPMDCT-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.22
Rot. Bonds6

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

[[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate (PubChem CID 5124996) has the molecular formula C24H24F3N3O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is [[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate.

Molecular Properties

Compound Name[[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
PubChem CID5124996
Molecular FormulaC24H24F3N3O2S
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC Name[[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H24F3N3O2S/c1-23(2,3)18-12-10-16(11-13-18)15-33-21-19(20(24(25,26)27)29-30(21)4)14-28-32-22(31)17-8-6-5-7-9-17/h5-14H,15H2,1-4H3
InChIKeyNBPVXBLNCPMDCT-UHFFFAOYSA-N
XLogP6.22
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.22
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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Related Compounds

N-(benzoyloxy)-N-{[5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9637106
N-(benzoyloxy)-N-{[5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9659430
4-({[(2-chlorobenzoyl)oxy]imino}methyl)-5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 9659653
4-({[(2-chlorobenzoyl)oxy]imino}methyl)-5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 9659462
methyl 2-{[4-{[(benzoyloxy)imino]methyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 9619287
N-{[5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}-N-[(4-methylbenzoyl)oxy]amine
CID 9621377
N-(benzoyloxy)-N-{[5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9637260
tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 14301222
Methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
CID 1475788
[[5-(4-Chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-methylbenzoate
CID 3453637
[[5-[(4-Chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 3810504
Benzoic acid [[5-[(2-chlorophenyl)methylthio]-1-methyl-3-(trifluoromethyl)-4-pyrazolyl]methylideneamino] ester
CID 4366024

Frequently Asked Questions

What is the IUPAC name of [[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The IUPAC name of [[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate (CID 5124996) is [[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate.
What is the SMILES notation for [[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The canonical SMILES for [[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate is Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1SCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The InChIKey is NBPVXBLNCPMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2S/c1-23(2,3)18-12-10-16(11-13-18)15-33-21-19(20(24(25,26)27)29-30(21)4)14-28-32-22(31)17-8-6-5-7-9-17/h5-14H,15H2,1-4H3.
What are the key properties of [[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
[[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate has a molecular weight of 475.54 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate is sourced from PubChem (CID 5124996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).