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

C14H8ClF6N3O2 — CID 3725213

IUPAC[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C14H8ClF6N3O2/c1-24-11(15)9(10(23-24)14(19,20)21)6-22-26-12(25)7-3-2-4-8(5-7)13(16,17)18/h2-6H,1H3
InChIKeyFDBAVVCBTMYEBF-UHFFFAOYSA-N
MW399.68 g/mol
LogP4.30
Rot. Bonds3

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

[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate (PubChem CID 3725213) has the molecular formula C14H8ClF6N3O2 and a molecular weight of 399.68 g/mol. Its IUPAC name is [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate
PubChem CID3725213
Molecular FormulaC14H8ClF6N3O2
Molecular Weight399.68 g/mol
Exact Mass399.02
IUPAC Name[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C14H8ClF6N3O2/c1-24-11(15)9(10(23-24)14(19,20)21)6-22-26-12(25)7-3-2-4-8(5-7)13(16,17)18/h2-6H,1H3
InChIKeyFDBAVVCBTMYEBF-UHFFFAOYSA-N
XLogP4.30
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-N-[(4-methylbenzoyl)oxy]amine
CID 9559854
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
O3-[2-(trifluoromethyl)benzoyl]-4-chloro-1-methyl-1H-pyrazole-3-carbohydroximamide
CID 9566293
N-(benzoyloxy)-N-[(E)-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amine
CID 9559849
5-chloro-4-({[(4-fluorobenzoyl)oxy]imino}methyl)-1,3-dimethyl-1H-pyrazole
CID 9559850
N-(benzoyloxy)-N-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9559907
5-chloro-4-({[(4-chlorobenzoyl)oxy]imino}methyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 9559908
N-(benzoyloxy)-N-{[5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9637260
Methyl 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 889388
[[5-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 1478487
[[5-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate
CID 1478488

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate (CID 3725213) is [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate is Cn1nc(C(F)(F)F)c(C=NOC(=O)c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate?
The InChIKey is FDBAVVCBTMYEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF6N3O2/c1-24-11(15)9(10(23-24)14(19,20)21)6-22-26-12(25)7-3-2-4-8(5-7)13(16,17)18/h2-6H,1H3.
What are the key properties of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate?
[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate has a molecular weight of 399.68 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 3725213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).