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

C14H12BrFIN5O — CID 164719519

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol
SMILESCCn1ncc(C(O)c2cnnn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H12BrFIN5O/c1-2-21-14(15)9(6-19-21)13(23)12-7-18-20-22(12)11-4-3-8(16)5-10(11)17/h3-7,13,23H,2H2,1H3
InChIKeySJKBESAVPAXZGC-UHFFFAOYSA-N
MW492.09 g/mol
LogP3.07
Rot. Bonds4

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

(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol (PubChem CID 164719519) has the molecular formula C14H12BrFIN5O and a molecular weight of 492.09 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol
PubChem CID164719519
Molecular FormulaC14H12BrFIN5O
Molecular Weight492.09 g/mol
Exact Mass490.93
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol
SMILESCCn1ncc(C(O)c2cnnn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H12BrFIN5O/c1-2-21-14(15)9(6-19-21)13(23)12-7-18-20-22(12)11-4-3-8(16)5-10(11)17/h3-7,13,23H,2H2,1H3
InChIKeySJKBESAVPAXZGC-UHFFFAOYSA-N
XLogP3.07
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.09
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol (CID 164719519) is (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol is CCn1ncc(C(O)c2cnnn2-c2ccc(F)cc2I)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol?
The InChIKey is SJKBESAVPAXZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFIN5O/c1-2-21-14(15)9(6-19-21)13(23)12-7-18-20-22(12)11-4-3-8(16)5-10(11)17/h3-7,13,23H,2H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol?
(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol has a molecular weight of 492.09 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 164719519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).