2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone

C20H18BrFN4O3 — CID 117073735

IUPAC2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCN(C(=O)C(O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H18BrFN4O3/c21-14-2-3-15(16(22)10-14)18(27)20(29)26-7-5-25(6-8-26)19(28)12-1-4-17-13(9-12)11-23-24-17/h1-4,9-11,18,27H,5-8H2,(H,23,24)
InChIKeySWYWKJGGTOTVJV-UHFFFAOYSA-N
MW461.29 g/mol
LogP2.48
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone

2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 117073735) has the molecular formula C20H18BrFN4O3 and a molecular weight of 461.29 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID117073735
Molecular FormulaC20H18BrFN4O3
Molecular Weight461.29 g/mol
Exact Mass460.05
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCN(C(=O)C(O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H18BrFN4O3/c21-14-2-3-15(16(22)10-14)18(27)20(29)26-7-5-25(6-8-26)19(28)12-1-4-17-13(9-12)11-23-24-17/h1-4,9-11,18,27H,5-8H2,(H,23,24)
InChIKeySWYWKJGGTOTVJV-UHFFFAOYSA-N
XLogP2.48
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone (CID 117073735) is 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone is O=C(c1ccc2[nH]ncc2c1)N1CCN(C(=O)C(O)c2ccc(Br)cc2F)CC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is SWYWKJGGTOTVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O3/c21-14-2-3-15(16(22)10-14)18(27)20(29)26-7-5-25(6-8-26)19(28)12-1-4-17-13(9-12)11-23-24-17/h1-4,9-11,18,27H,5-8H2,(H,23,24).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone?
2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 461.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 117073735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).