(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol

C17H17BrFIN4O — CID 164718769

IUPAC(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
SMILESCCc1nn(C)c(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C17H17BrFIN4O/c1-4-12-15(18)16(23(3)22-12)17(25)14-7-9(2)21-24(14)13-6-5-10(19)8-11(13)20/h5-8,17,25H,4H2,1-3H3
InChIKeyHJDODGGXOCQQNK-UHFFFAOYSA-N
MW519.16 g/mol
LogP4.06
Rot. Bonds4

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

(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol (PubChem CID 164718769) has the molecular formula C17H17BrFIN4O and a molecular weight of 519.16 g/mol. Its IUPAC name is (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol.

Molecular Properties

Compound Name(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
PubChem CID164718769
Molecular FormulaC17H17BrFIN4O
Molecular Weight519.16 g/mol
Exact Mass517.96
IUPAC Name(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
SMILESCCc1nn(C)c(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C17H17BrFIN4O/c1-4-12-15(18)16(23(3)22-12)17(25)14-7-9(2)21-24(14)13-6-5-10(19)8-11(13)20/h5-8,17,25H,4H2,1-3H3
InChIKeyHJDODGGXOCQQNK-UHFFFAOYSA-N
XLogP4.06
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.16
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?
The IUPAC name of (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol (CID 164718769) is (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol.
What is the SMILES notation for (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?
The canonical SMILES for (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol is CCc1nn(C)c(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c1Br.
What is the InChIKey of (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?
The InChIKey is HJDODGGXOCQQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFIN4O/c1-4-12-15(18)16(23(3)22-12)17(25)14-7-9(2)21-24(14)13-6-5-10(19)8-11(13)20/h5-8,17,25H,4H2,1-3H3.
What are the key properties of (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol?
(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol has a molecular weight of 519.16 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol is sourced from PubChem (CID 164718769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).