1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone

C22H27N3O4 — CID 165127489

IUPAC1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone
SMILESCC(=O)n1cc2cc(O[C@H](C)CCOCCCOCc3ccccc3)ncc2n1
InChIInChI=1S/C22H27N3O4/c1-17(9-12-27-10-6-11-28-16-19-7-4-3-5-8-19)29-22-13-20-15-25(18(2)26)24-21(20)14-23-22/h3-5,7-8,13-15,17H,6,9-12,16H2,1-2H3/t17-/m1/s1
InChIKeyKESJFRNRFBXBNL-QGZVFWFLSA-N
MW397.48 g/mol
LogP3.87
Rot. Bonds11

About 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone

1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone (PubChem CID 165127489) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone
PubChem CID165127489
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone
SMILESCC(=O)n1cc2cc(O[C@H](C)CCOCCCOCc3ccccc3)ncc2n1
InChIInChI=1S/C22H27N3O4/c1-17(9-12-27-10-6-11-28-16-19-7-4-3-5-8-19)29-22-13-20-15-25(18(2)26)24-21(20)14-23-22/h3-5,7-8,13-15,17H,6,9-12,16H2,1-2H3/t17-/m1/s1
InChIKeyKESJFRNRFBXBNL-QGZVFWFLSA-N
XLogP3.87
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone with MolForge

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Related Compounds

N-[4-methyl-6-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]-3-pyridinyl]acetamide
CID 174204040
4-methyl-6-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyridin-3-amine
CID 174210532
3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine
CID 174203496
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
[(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate
CID 177444767
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
acetic acid;butoxymethylbenzene
CID 139463153
4-(3-phenylmethoxypropoxy)pentane-1-sulfonic acid
CID 174203688
1-[4-(3-phenylmethoxypropoxy)phenyl]ethanone
CID 21110216
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole
CID 174203505
4-(2-phenylmethoxyethoxy)pentyl carbamate
CID 175093685

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone?
The IUPAC name of 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone (CID 165127489) is 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone is CC(=O)n1cc2cc(O[C@H](C)CCOCCCOCc3ccccc3)ncc2n1.
What is the InChIKey of 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone?
The InChIKey is KESJFRNRFBXBNL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-17(9-12-27-10-6-11-28-16-19-7-4-3-5-8-19)29-22-13-20-15-25(18(2)26)24-21(20)14-23-22/h3-5,7-8,13-15,17H,6,9-12,16H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone?
1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R)-4-(3-phenylmethoxypropoxy)butan-2-yl]oxypyrazolo[3,4-c]pyridin-2-yl]ethanone is sourced from PubChem (CID 165127489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).