2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C21H20BrF3N4O4 — CID 16662095

IUPAC2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19BrN4O2.C2HF3O2/c20-15-3-1-13(2-4-15)18(25)19(26)24-9-7-23(8-10-24)16-5-6-17-14(11-16)12-21-22-17;3-2(4,5)1(6)7/h1-6,11-12,18,25H,7-10H2,(H,21,22);(H,6,7)
InChIKeyASNZMJQPOXKPAT-UHFFFAOYSA-N
MW529.31 g/mol
LogP3.34
Rot. Bonds3

About 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 16662095) has the molecular formula C21H20BrF3N4O4 and a molecular weight of 529.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID16662095
Molecular FormulaC21H20BrF3N4O4
Molecular Weight529.31 g/mol
Exact Mass528.06
IUPAC Name2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19BrN4O2.C2HF3O2/c20-15-3-1-13(2-4-15)18(25)19(26)24-9-7-23(8-10-24)16-5-6-17-14(11-16)12-21-22-17;3-2(4,5)1(6)7/h1-6,11-12,18,25H,7-10H2,(H,21,22);(H,6,7)
InChIKeyASNZMJQPOXKPAT-UHFFFAOYSA-N
XLogP3.34
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.31
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 16662095) is 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ASNZMJQPOXKPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2.C2HF3O2/c20-15-3-1-13(2-4-15)18(25)19(26)24-9-7-23(8-10-24)16-5-6-17-14(11-16)12-21-22-17;3-2(4,5)1(6)7/h1-6,11-12,18,25H,7-10H2,(H,21,22);(H,6,7).
What are the key properties of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 529.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).