[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

C15H13BrFIN4O — CID 164718812

IUPAC[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(Br)nn2-c2ccc(F)cc2I)cn1
InChIInChI=1S/C15H13BrFIN4O/c1-2-21-8-9(7-19-21)15(23)13-6-14(16)20-22(13)12-4-3-10(17)5-11(12)18/h3-8,15,23H,2H2,1H3
InChIKeyUIZBLVWFZCZCCE-UHFFFAOYSA-N
MW491.10 g/mol
LogP3.68
Rot. Bonds4

About [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (PubChem CID 164718812) has the molecular formula C15H13BrFIN4O and a molecular weight of 491.10 g/mol. Its IUPAC name is [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
PubChem CID164718812
Molecular FormulaC15H13BrFIN4O
Molecular Weight491.10 g/mol
Exact Mass489.93
IUPAC Name[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(Br)nn2-c2ccc(F)cc2I)cn1
InChIInChI=1S/C15H13BrFIN4O/c1-2-21-8-9(7-19-21)15(23)13-6-14(16)20-22(13)12-4-3-10(17)5-11(12)18/h3-8,15,23H,2H2,1H3
InChIKeyUIZBLVWFZCZCCE-UHFFFAOYSA-N
XLogP3.68
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.10
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The IUPAC name of [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (CID 164718812) is [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.
What is the SMILES notation for [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The canonical SMILES for [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cc(Br)nn2-c2ccc(F)cc2I)cn1.
What is the InChIKey of [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The InChIKey is UIZBLVWFZCZCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFIN4O/c1-2-21-8-9(7-19-21)15(23)13-6-14(16)20-22(13)12-4-3-10(17)5-11(12)18/h3-8,15,23H,2H2,1H3.
What are the key properties of [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 491.10 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 164718812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).