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

C13H8Cl2F3N3O2 — CID 1478488

IUPAC[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C13H8Cl2F3N3O2/c1-21-11(15)9(10(20-21)13(16,17)18)6-19-23-12(22)7-2-4-8(14)5-3-7/h2-6H,1H3
InChIKeyCXFHMKGETYGQQE-UHFFFAOYSA-N
MW366.13 g/mol
LogP3.94
Rot. Bonds3

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

[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate (PubChem CID 1478488) has the molecular formula C13H8Cl2F3N3O2 and a molecular weight of 366.13 g/mol. Its IUPAC name is [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate.

Molecular Properties

Compound Name[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate
PubChem CID1478488
Molecular FormulaC13H8Cl2F3N3O2
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC Name[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C13H8Cl2F3N3O2/c1-21-11(15)9(10(20-21)13(16,17)18)6-19-23-12(22)7-2-4-8(14)5-3-7/h2-6H,1H3
InChIKeyCXFHMKGETYGQQE-UHFFFAOYSA-N
XLogP3.94
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.94
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
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-({[(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
N-(benzoyloxy)-N-{[5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9637260

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate?
The IUPAC name of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate (CID 1478488) is [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate.
What is the SMILES notation for [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate?
The canonical SMILES for [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate is Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccc(Cl)cc2)c1Cl.
What is the InChIKey of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate?
The InChIKey is CXFHMKGETYGQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N3O2/c1-21-11(15)9(10(20-21)13(16,17)18)6-19-23-12(22)7-2-4-8(14)5-3-7/h2-6H,1H3.
What are the key properties of [[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate?
[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 4-chlorobenzoate has a molecular weight of 366.13 g/mol, XLogP of 3.94, 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] 4-chlorobenzoate is sourced from PubChem (CID 1478488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).