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

C15H17FN4O2 — CID 19291852

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)O/N=C(\N)c2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN4O2/c1-10-9-11(2)20(18-10)8-7-14(21)22-19-15(17)12-3-5-13(16)6-4-12/h3-6,9H,7-8H2,1-2H3,(H2,17,19)
InChIKeyJDRRDLDRWRIXPL-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.89
Rot. Bonds5

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

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 19291852) has the molecular formula C15H17FN4O2 and a molecular weight of 304.33 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID19291852
Molecular FormulaC15H17FN4O2
Molecular Weight304.33 g/mol
Exact Mass304.13
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)O/N=C(\N)c2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN4O2/c1-10-9-11(2)20(18-10)8-7-14(21)22-19-15(17)12-3-5-13(16)6-4-12/h3-6,9H,7-8H2,1-2H3,(H2,17,19)
InChIKeyJDRRDLDRWRIXPL-UHFFFAOYSA-N
XLogP1.89
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.89
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-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 19291852) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)O/N=C(\N)c2ccc(F)cc2)n1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is JDRRDLDRWRIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2/c1-10-9-11(2)20(18-10)8-7-14(21)22-19-15(17)12-3-5-13(16)6-4-12/h3-6,9H,7-8H2,1-2H3,(H2,17,19).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 304.33 g/mol, XLogP of 1.89, 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-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 19291852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).