1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol

C14H14BrFIN5O — CID 164963960

IUPAC1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol
SMILESCCn1ncc(C(O)/C(C=NN)=N/c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H14BrFIN5O/c1-2-22-14(15)9(6-20-22)13(23)12(7-19-18)21-11-4-3-8(16)5-10(11)17/h3-7,13,23H,2,18H2,1H3/b19-7?,21-12+
InChIKeyAQKOOAQIDUQWFR-HUTFEABXSA-N
MW494.11 g/mol
LogP3.16
Rot. Bonds5

About 1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol

1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol (PubChem CID 164963960) has the molecular formula C14H14BrFIN5O and a molecular weight of 494.11 g/mol. Its IUPAC name is 1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol
PubChem CID164963960
Molecular FormulaC14H14BrFIN5O
Molecular Weight494.11 g/mol
Exact Mass492.94
IUPAC Name1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol
SMILESCCn1ncc(C(O)/C(C=NN)=N/c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H14BrFIN5O/c1-2-22-14(15)9(6-20-22)13(23)12(7-19-18)21-11-4-3-8(16)5-10(11)17/h3-7,13,23H,2,18H2,1H3/b19-7?,21-12+
InChIKeyAQKOOAQIDUQWFR-HUTFEABXSA-N
XLogP3.16
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.11
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol?
The IUPAC name of 1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol (CID 164963960) is 1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol.
What is the SMILES notation for 1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol?
The canonical SMILES for 1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol is CCn1ncc(C(O)/C(C=NN)=N/c2ccc(F)cc2I)c1Br.
What is the InChIKey of 1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol?
The InChIKey is AQKOOAQIDUQWFR-HUTFEABXSA-N. The full InChI is InChI=1S/C14H14BrFIN5O/c1-2-22-14(15)9(6-20-22)13(23)12(7-19-18)21-11-4-3-8(16)5-10(11)17/h3-7,13,23H,2,18H2,1H3/b19-7?,21-12+.
What are the key properties of 1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol?
1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol has a molecular weight of 494.11 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol is sourced from PubChem (CID 164963960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).