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

C14H14BrFIN5O — CID 164719151

IUPAC(3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol
SMILESCCn1ncc(C(O)C(/C=N\N)=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-OIHULPGESA-N
MW494.11 g/mol
LogP3.16
Rot. Bonds5

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

(3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol (PubChem CID 164719151) has the molecular formula C14H14BrFIN5O and a molecular weight of 494.11 g/mol. Its IUPAC name is (3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol.

Molecular Properties

Compound Name(3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol
PubChem CID164719151
Molecular FormulaC14H14BrFIN5O
Molecular Weight494.11 g/mol
Exact Mass492.94
IUPAC Name(3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol
SMILESCCn1ncc(C(O)C(/C=N\N)=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-OIHULPGESA-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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Related Compounds

1-[1-(2-Fluorophenyl)pyrazol-4-yl]ethanol
CID 89566617
1-[1-(2,4-Difluorophenyl)pyrazol-4-yl]ethanol
CID 134518635
1-[1-(2-Fluorophenyl)pyrazol-4-yl]propan-1-ol
CID 134518977
1-[1-(2,4-Difluorophenyl)pyrazol-4-yl]propan-1-ol
CID 134518983
[3-Bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
CID 164718812
(5-Bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
CID 164719094
(5-Bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol
CID 164719519
(3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine
CID 164719527
1-(5-bromo-1-ethylpyrazol-4-yl)-N-(4-fluoro-2-iodophenyl)-3-hydrazinylidenepropan-2-imine
CID 164963959
1-(5-Bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol
CID 164963960
(5-Bromo-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methanol
CID 175719078
2-Bromo-2,2-difluoro-1-(1-phenylpyrazol-4-yl)ethanol
CID 107140055

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol?
The IUPAC name of (3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol (CID 164719151) is (3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol.
What is the SMILES notation for (3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol?
The canonical SMILES for (3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol is CCn1ncc(C(O)C(/C=N\N)=N/c2ccc(F)cc2I)c1Br.
What is the InChIKey of (3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol?
The InChIKey is AQKOOAQIDUQWFR-OIHULPGESA-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 (3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol?
(3Z)-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 (3Z)-1-(5-bromo-1-ethylpyrazol-4-yl)-2-(4-fluoro-2-iodophenyl)imino-3-hydrazinylidenepropan-1-ol is sourced from PubChem (CID 164719151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).