4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one

C17H19BN2O5 — CID 153183520

IUPAC4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one
SMILESCc1c(Oc2cnc(C(=O)CCC(C)O)cn2)ccc2c1B(O)OC2
InChIInChI=1S/C17H19BN2O5/c1-10(21)3-5-14(22)13-7-20-16(8-19-13)25-15-6-4-12-9-24-18(23)17(12)11(15)2/h4,6-8,10,21,23H,3,5,9H2,1-2H3
InChIKeyWGQAAYAIXWKUBU-UHFFFAOYSA-N
MW342.16 g/mol
LogP1.14
Rot. Bonds6

About 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one

4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one (PubChem CID 153183520) has the molecular formula C17H19BN2O5 and a molecular weight of 342.16 g/mol. Its IUPAC name is 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one
PubChem CID153183520
Molecular FormulaC17H19BN2O5
Molecular Weight342.16 g/mol
Exact Mass342.14
IUPAC Name4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one
SMILESCc1c(Oc2cnc(C(=O)CCC(C)O)cn2)ccc2c1B(O)OC2
InChIInChI=1S/C17H19BN2O5/c1-10(21)3-5-14(22)13-7-20-16(8-19-13)25-15-6-4-12-9-24-18(23)17(12)11(15)2/h4,6-8,10,21,23H,3,5,9H2,1-2H3
InChIKeyWGQAAYAIXWKUBU-UHFFFAOYSA-N
XLogP1.14
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one
CID 146895952
(3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one
CID 161078251
(3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one
CID 161290952
3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
CID 122178921
1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90461735
1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90459081
ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
CID 145362817
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90457849
2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol
CID 145362809
1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole
CID 90462457
4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
CID 25131741

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one?
The IUPAC name of 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one (CID 153183520) is 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one.
What is the SMILES notation for 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one?
The canonical SMILES for 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one is Cc1c(Oc2cnc(C(=O)CCC(C)O)cn2)ccc2c1B(O)OC2.
What is the InChIKey of 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one?
The InChIKey is WGQAAYAIXWKUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BN2O5/c1-10(21)3-5-14(22)13-7-20-16(8-19-13)25-15-6-4-12-9-24-18(23)17(12)11(15)2/h4,6-8,10,21,23H,3,5,9H2,1-2H3.
What are the key properties of 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one?
4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one has a molecular weight of 342.16 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one is sourced from PubChem (CID 153183520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).