[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate

C13H13FN4O2 — CID 19291822

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
SMILESCc1ccn(CC(=O)O/N=C(\N)c2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN4O2/c1-9-6-7-18(16-9)8-12(19)20-17-13(15)10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H2,15,17)
InChIKeyLMAQIBJPLIYVPB-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.19
Rot. Bonds4

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate (PubChem CID 19291822) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
PubChem CID19291822
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
SMILESCc1ccn(CC(=O)O/N=C(\N)c2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN4O2/c1-9-6-7-18(16-9)8-12(19)20-17-13(15)10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H2,15,17)
InChIKeyLMAQIBJPLIYVPB-UHFFFAOYSA-N
XLogP1.19
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.19
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-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate (CID 19291822) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate is Cc1ccn(CC(=O)O/N=C(\N)c2ccc(F)cc2)n1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate?
The InChIKey is LMAQIBJPLIYVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-9-6-7-18(16-9)8-12(19)20-17-13(15)10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H2,15,17).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate has a molecular weight of 276.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate is sourced from PubChem (CID 19291822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).