[[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate

C15H15F3N4O2 — CID 2743815

IUPAC[[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCCn1nc(C)cc1C(N)=NOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N4O2/c1-3-22-12(8-9(2)20-22)13(19)21-24-14(23)10-4-6-11(7-5-10)15(16,17)18/h4-8H,3H2,1-2H3,(H2,19,21)
InChIKeyWUNJRAVQRRHZMW-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.71
Rot. Bonds4

About [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate

[[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate (PubChem CID 2743815) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
PubChem CID2743815
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name[[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCCn1nc(C)cc1C(N)=NOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N4O2/c1-3-22-12(8-9(2)20-22)13(19)21-24-14(23)10-4-6-11(7-5-10)15(16,17)18/h4-8H,3H2,1-2H3,(H2,19,21)
InChIKeyWUNJRAVQRRHZMW-UHFFFAOYSA-N
XLogP2.71
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.71
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'}

Analyze [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232
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
Cyto4G3
CID 5714493
methyl 4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)benzoate
CID 25248692
methyl 4-({2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}carbamoyl)benzoate
CID 71807748
methyl 4-({2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}carbamoyl)benzoate
CID 71808021
Methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate
CID 97245743
4-[5-(4-Fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160760

Frequently Asked Questions

What is the IUPAC name of [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate (CID 2743815) is [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate is CCn1nc(C)cc1C(N)=NOC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate?
The InChIKey is WUNJRAVQRRHZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-3-22-12(8-9(2)20-22)13(19)21-24-14(23)10-4-6-11(7-5-10)15(16,17)18/h4-8H,3H2,1-2H3,(H2,19,21).
What are the key properties of [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate?
[[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate has a molecular weight of 340.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 2743815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).