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

C20H19BrN4O3 — CID 117073844

IUPAC2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCN(C(=O)C(O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H19BrN4O3/c21-16-4-1-13(2-5-16)18(26)20(28)25-9-7-24(8-10-25)19(27)14-3-6-17-15(11-14)12-22-23-17/h1-6,11-12,18,26H,7-10H2,(H,22,23)
InChIKeyODHRPKZVECSHBM-UHFFFAOYSA-N
MW443.30 g/mol
LogP2.34
Rot. Bonds3

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

2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 117073844) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID117073844
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCN(C(=O)C(O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H19BrN4O3/c21-16-4-1-13(2-5-16)18(26)20(28)25-9-7-24(8-10-25)19(27)14-3-6-17-15(11-14)12-22-23-17/h1-6,11-12,18,26H,7-10H2,(H,22,23)
InChIKeyODHRPKZVECSHBM-UHFFFAOYSA-N
XLogP2.34
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
CID 117073735
2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
CID 117073092
2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073106
[(3S)-3-hydroxypiperidin-1-yl]-(1H-indazol-5-yl)methanone
CID 93084212
(3-hydroxypyrrolidin-1-yl)-(1H-indazol-5-yl)methanone
CID 62916238
2-amino-2-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073147
1-(1H-indazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146607
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(1H-indazol-5-yl)methanone
CID 124589837
[4-(4-chlorophenoxy)piperidin-1-yl]-(1H-indazol-5-yl)methanone
CID 117073747
[4-(1-hydroxyethyl)piperidin-1-yl]-(1H-indazol-6-yl)methanone
CID 106837074
4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-(1H-indazol-5-yl)benzamide
CID 117073893
2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone
CID 117073165

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone (CID 117073844) is 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-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)cc2)CC1.
What is the InChIKey of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is ODHRPKZVECSHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c21-16-4-1-13(2-5-16)18(26)20(28)25-9-7-24(8-10-25)19(27)14-3-6-17-15(11-14)12-22-23-17/h1-6,11-12,18,26H,7-10H2,(H,22,23).
What are the key properties of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone?
2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 443.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 117073844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).