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

C13H9ClF3N3O2 — CID 1478487

IUPAC[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1Cl
InChIInChI=1S/C13H9ClF3N3O2/c1-20-11(14)9(10(19-20)13(15,16)17)7-18-22-12(21)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyMAEYWQBMVWMZJZ-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.28
Rot. Bonds3

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

[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate (PubChem CID 1478487) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate.

Molecular Properties

Compound Name[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
PubChem CID1478487
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC Name[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1Cl
InChIInChI=1S/C13H9ClF3N3O2/c1-20-11(14)9(10(19-20)13(15,16)17)7-18-22-12(21)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyMAEYWQBMVWMZJZ-UHFFFAOYSA-N
XLogP3.28
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.28
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-({[(2-chlorobenzoyl)oxy]imino}methyl)-5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 9659653
O3-[2-(trifluoromethyl)benzoyl]-4-chloro-1-methyl-1H-pyrazole-3-carbohydroximamide
CID 9566293
4-((4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 917484
4-({[(2-chlorobenzoyl)oxy]imino}methyl)-5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 9659462
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-{[5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}-N-[(4-methylbenzoyl)oxy]amine
CID 9621377

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The IUPAC name of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate (CID 1478487) is [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate.
What is the SMILES notation for [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The canonical SMILES for [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate is Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1Cl.
What is the InChIKey of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The InChIKey is MAEYWQBMVWMZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c1-20-11(14)9(10(19-20)13(15,16)17)7-18-22-12(21)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate has a molecular weight of 331.68 g/mol, XLogP of 3.28, 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] benzoate is sourced from PubChem (CID 1478487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).