1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine

C14H14BrFIN5 — CID 164963959

IUPAC1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine
SMILESCCn1ncc(C/C(C=NN)=N/c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H14BrFIN5/c1-2-22-14(15)9(7-20-22)5-11(8-19-18)21-13-4-3-10(16)6-12(13)17/h3-4,6-8H,2,5,18H2,1H3/b19-8?,21-11-
InChIKeyCHASLCABMCJMSF-CQKYOTIVSA-N
MW478.11 g/mol
LogP3.67
Rot. Bonds5

About 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine

1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine (PubChem CID 164963959) has the molecular formula C14H14BrFIN5 and a molecular weight of 478.11 g/mol. Its IUPAC name is 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine.

Molecular Properties

Compound Name1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine
PubChem CID164963959
Molecular FormulaC14H14BrFIN5
Molecular Weight478.11 g/mol
Exact Mass476.95
IUPAC Name1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine
SMILESCCn1ncc(C/C(C=NN)=N/c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H14BrFIN5/c1-2-22-14(15)9(7-20-22)5-11(8-19-18)21-13-4-3-10(16)6-12(13)17/h3-4,6-8H,2,5,18H2,1H3/b19-8?,21-11-
InChIKeyCHASLCABMCJMSF-CQKYOTIVSA-N
XLogP3.67
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.11
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine?
The IUPAC name of 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine (CID 164963959) is 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine.
What is the SMILES notation for 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine?
The canonical SMILES for 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine is CCn1ncc(C/C(C=NN)=N/c2ccc(F)cc2I)c1Br.
What is the InChIKey of 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine?
The InChIKey is CHASLCABMCJMSF-CQKYOTIVSA-N. The full InChI is InChI=1S/C14H14BrFIN5/c1-2-22-14(15)9(7-20-22)5-11(8-19-18)21-13-4-3-10(16)6-12(13)17/h3-4,6-8H,2,5,18H2,1H3/b19-8?,21-11-.
What are the key properties of 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine?
1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine has a molecular weight of 478.11 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine is sourced from PubChem (CID 164963959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).