[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate

C13H11ClFN3O2 — CID 1474974

IUPAC[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate
SMILESCc1nn(C)c(Cl)c1C=NOC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11ClFN3O2/c1-8-11(12(14)18(2)17-8)7-16-20-13(19)9-3-5-10(15)6-4-9/h3-7H,1-2H3
InChIKeyOYSFVKXMYQPQHY-UHFFFAOYSA-N
MW295.70 g/mol
LogP2.71
Rot. Bonds3

About [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate

[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate (PubChem CID 1474974) has the molecular formula C13H11ClFN3O2 and a molecular weight of 295.70 g/mol. Its IUPAC name is [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate
PubChem CID1474974
Molecular FormulaC13H11ClFN3O2
Molecular Weight295.70 g/mol
Exact Mass295.05
IUPAC Name[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate
SMILESCc1nn(C)c(Cl)c1C=NOC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11ClFN3O2/c1-8-11(12(14)18(2)17-8)7-16-20-13(19)9-3-5-10(15)6-4-9/h3-7H,1-2H3
InChIKeyOYSFVKXMYQPQHY-UHFFFAOYSA-N
XLogP2.71
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 52.71
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
4-((4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 917484
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
[[5-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] 3-(trifluoromethyl)benzoate
CID 3725213
Methyl 4-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoate
CID 624208

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate?
The IUPAC name of [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate (CID 1474974) is [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate.
What is the SMILES notation for [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate?
The canonical SMILES for [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate is Cc1nn(C)c(Cl)c1C=NOC(=O)c1ccc(F)cc1.
What is the InChIKey of [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate?
The InChIKey is OYSFVKXMYQPQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2/c1-8-11(12(14)18(2)17-8)7-16-20-13(19)9-3-5-10(15)6-4-9/h3-7H,1-2H3.
What are the key properties of [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate?
[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate has a molecular weight of 295.70 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] 4-fluorobenzoate is sourced from PubChem (CID 1474974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).