[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate

C14H12F4N4O2 — CID 19590433

IUPAC[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate
SMILESCc1cc(C(F)(F)F)nn1C/C(N)=N/OC(=O)c1ccccc1F
InChIInChI=1S/C14H12F4N4O2/c1-8-6-11(14(16,17)18)20-22(8)7-12(19)21-24-13(23)9-4-2-3-5-10(9)15/h2-6H,7H2,1H3,(H2,19,21)
InChIKeyUXFAYJVVXYUXFF-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.48
Rot. Bonds4

About [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate

[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate (PubChem CID 19590433) has the molecular formula C14H12F4N4O2 and a molecular weight of 344.27 g/mol. Its IUPAC name is [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate
PubChem CID19590433
Molecular FormulaC14H12F4N4O2
Molecular Weight344.27 g/mol
Exact Mass344.09
IUPAC Name[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate
SMILESCc1cc(C(F)(F)F)nn1C/C(N)=N/OC(=O)c1ccccc1F
InChIInChI=1S/C14H12F4N4O2/c1-8-6-11(14(16,17)18)20-22(8)7-12(19)21-24-13(23)9-4-2-3-5-10(9)15/h2-6H,7H2,1H3,(H2,19,21)
InChIKeyUXFAYJVVXYUXFF-UHFFFAOYSA-N
XLogP2.48
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

5-chloro-4-({[(4-fluorobenzoyl)oxy]imino}methyl)-1,3-dimethyl-1H-pyrazole
CID 9559850
4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232
N-(benzoyloxy)-N-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9559907
4-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}benzoic acid
CID 948672
[(E)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 5703926
[[1-Amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
CID 2809245
[[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
CID 2819219
Cyto4G3
CID 5714493
Methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate
CID 97245743
[(Z)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 3,5-dichlorobenzoate
CID 9580843
[(Z)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-tert-butylbenzoate
CID 9580845
[[5-Chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 1478487

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate?
The IUPAC name of [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate (CID 19590433) is [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate.
What is the SMILES notation for [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate?
The canonical SMILES for [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate is Cc1cc(C(F)(F)F)nn1C/C(N)=N/OC(=O)c1ccccc1F.
What is the InChIKey of [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate?
The InChIKey is UXFAYJVVXYUXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4O2/c1-8-6-11(14(16,17)18)20-22(8)7-12(19)21-24-13(23)9-4-2-3-5-10(9)15/h2-6H,7H2,1H3,(H2,19,21).
What are the key properties of [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate?
[(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate has a molecular weight of 344.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 2-fluorobenzoate is sourced from PubChem (CID 19590433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).