[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate

C14H15FN4O2 — CID 19291891

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate
SMILESCc1ccnn1CCC(=O)O/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O2/c1-10-6-8-17-19(10)9-7-13(20)21-18-14(16)11-2-4-12(15)5-3-11/h2-6,8H,7,9H2,1H3,(H2,16,18)
InChIKeyUSMRDFBOWUVXHT-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.58
Rot. Bonds5

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate (PubChem CID 19291891) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate
PubChem CID19291891
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate
SMILESCc1ccnn1CCC(=O)O/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O2/c1-10-6-8-17-19(10)9-7-13(20)21-18-14(16)11-2-4-12(15)5-3-11/h2-6,8H,7,9H2,1H3,(H2,16,18)
InChIKeyUSMRDFBOWUVXHT-UHFFFAOYSA-N
XLogP1.58
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.58
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] 3-(5-methylpyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate (CID 19291891) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate is Cc1ccnn1CCC(=O)O/N=C(\N)c1ccc(F)cc1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate?
The InChIKey is USMRDFBOWUVXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2/c1-10-6-8-17-19(10)9-7-13(20)21-18-14(16)11-2-4-12(15)5-3-11/h2-6,8H,7,9H2,1H3,(H2,16,18).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate has a molecular weight of 290.30 g/mol, XLogP of 1.58, 5 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] 3-(5-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 19291891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).