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

C14H14BrFN4O2 — CID 19291876

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate
SMILESCc1nn(CCC(=O)O/N=C(\N)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C14H14BrFN4O2/c1-9-12(15)8-20(18-9)7-6-13(21)22-19-14(17)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3,(H2,17,19)
InChIKeyBCFGHDOUTBXFBX-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.35
Rot. Bonds5

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

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate (PubChem CID 19291876) has the molecular formula C14H14BrFN4O2 and a molecular weight of 369.19 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate
PubChem CID19291876
Molecular FormulaC14H14BrFN4O2
Molecular Weight369.19 g/mol
Exact Mass368.03
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate
SMILESCc1nn(CCC(=O)O/N=C(\N)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C14H14BrFN4O2/c1-9-12(15)8-20(18-9)7-6-13(21)22-19-14(17)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3,(H2,17,19)
InChIKeyBCFGHDOUTBXFBX-UHFFFAOYSA-N
XLogP2.35
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.35
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-(4-bromo-3-methylpyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate (CID 19291876) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate is Cc1nn(CCC(=O)O/N=C(\N)c2ccc(F)cc2)cc1Br.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate?
The InChIKey is BCFGHDOUTBXFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN4O2/c1-9-12(15)8-20(18-9)7-6-13(21)22-19-14(17)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3,(H2,17,19).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-bromo-3-methylpyrazol-1-yl)propanoate has a molecular weight of 369.19 g/mol, XLogP of 2.35, 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-(4-bromo-3-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 19291876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).