(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol

C11H11BrIN3O — CID 164719406

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol
SMILESCCn1ncc(C(O)c2ccncc2I)c1Br
InChIInChI=1S/C11H11BrIN3O/c1-2-16-11(12)8(5-15-16)10(17)7-3-4-14-6-9(7)13/h3-6,10,17H,2H2,1H3
InChIKeyQOYHTPNIZJIFBC-UHFFFAOYSA-N
MW408.04 g/mol
LogP2.75
Rot. Bonds3

About (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol

(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol (PubChem CID 164719406) has the molecular formula C11H11BrIN3O and a molecular weight of 408.04 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol
PubChem CID164719406
Molecular FormulaC11H11BrIN3O
Molecular Weight408.04 g/mol
Exact Mass406.91
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol
SMILESCCn1ncc(C(O)c2ccncc2I)c1Br
InChIInChI=1S/C11H11BrIN3O/c1-2-16-11(12)8(5-15-16)10(17)7-3-4-14-6-9(7)13/h3-6,10,17H,2H2,1H3
InChIKeyQOYHTPNIZJIFBC-UHFFFAOYSA-N
XLogP2.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.04
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol (CID 164719406) is (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol is CCn1ncc(C(O)c2ccncc2I)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol?
The InChIKey is QOYHTPNIZJIFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrIN3O/c1-2-16-11(12)8(5-15-16)10(17)7-3-4-14-6-9(7)13/h3-6,10,17H,2H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol?
(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol has a molecular weight of 408.04 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-4-pyridinyl)methanol is sourced from PubChem (CID 164719406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).