[(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

C15H15F3N4O2 — CID 19290047

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)O/N=C(\N)c1ccccc1
InChIInChI=1S/C15H15F3N4O2/c1-10-9-12(15(16,17)18)20-22(10)8-7-13(23)24-21-14(19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,19,21)
InChIKeyGXGGHNOUYNZPSX-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.46
Rot. Bonds5

About [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

[(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 19290047) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID19290047
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)O/N=C(\N)c1ccccc1
InChIInChI=1S/C15H15F3N4O2/c1-10-9-12(15(16,17)18)20-22(10)8-7-13(23)24-21-14(19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,19,21)
InChIKeyGXGGHNOUYNZPSX-UHFFFAOYSA-N
XLogP2.46
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 19290047) is [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is Cc1cc(C(F)(F)F)nn1CCC(=O)O/N=C(\N)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is GXGGHNOUYNZPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-10-9-12(15(16,17)18)20-22(10)8-7-13(23)24-21-14(19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,19,21).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
[(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 340.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 19290047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).