2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone

C19H20N4O3 — CID 158728401

IUPAC2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESC[C@@H](O)c1nc(-c2ccc3c(c2)CC[C@H]3CC(=O)c2cnn(C)c2)no1
InChIInChI=1S/C19H20N4O3/c1-11(24)19-21-18(22-26-19)14-5-6-16-12(7-14)3-4-13(16)8-17(25)15-9-20-23(2)10-15/h5-7,9-11,13,24H,3-4,8H2,1-2H3/t11-,13+/m1/s1
InChIKeyIKUJOFSTBDJQEI-YPMHNXCESA-N
MW352.39 g/mol
LogP2.83
Rot. Bonds5

About 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone

2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone (PubChem CID 158728401) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
PubChem CID158728401
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESC[C@@H](O)c1nc(-c2ccc3c(c2)CC[C@H]3CC(=O)c2cnn(C)c2)no1
InChIInChI=1S/C19H20N4O3/c1-11(24)19-21-18(22-26-19)14-5-6-16-12(7-14)3-4-13(16)8-17(25)15-9-20-23(2)10-15/h5-7,9-11,13,24H,3-4,8H2,1-2H3/t11-,13+/m1/s1
InChIKeyIKUJOFSTBDJQEI-YPMHNXCESA-N
XLogP2.83
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone with MolForge

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Related Compounds

1-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(1S)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]ethanone
CID 147796551
1-(1-methyl-1,2,4-triazol-3-yl)-2-[(1S)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]ethanone
CID 146751859
1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one
CID 161460152
1,1-difluoro-3-[(1S)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]propan-2-one
CID 161224329
2-[(1S)-5-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(2-methylpyrazol-3-yl)ethanone
CID 152923467
2-[4-[2-[(1S)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]acetyl]pyrazol-1-yl]acetamide
CID 161069738
2-[(1S)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-1-[1-(2-methoxyethyl)pyrazol-4-yl]ethanone
CID 160521729
N-[(1R)-5-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-methylpyrazole-4-carboxamide
CID 139330915
1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pentan-2-one
CID 160778320
4-[2-[(1S)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]acetyl]-1-methylpyridin-2-one
CID 155296604
2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-[4-(hydroxymethyl)-2-pyridinyl]ethanone
CID 139425007
1-cyclopropyl-2-[(1S)-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]ethanone
CID 161398738

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone (CID 158728401) is 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone is C[C@@H](O)c1nc(-c2ccc3c(c2)CC[C@H]3CC(=O)c2cnn(C)c2)no1.
What is the InChIKey of 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is IKUJOFSTBDJQEI-YPMHNXCESA-N. The full InChI is InChI=1S/C19H20N4O3/c1-11(24)19-21-18(22-26-19)14-5-6-16-12(7-14)3-4-13(16)8-17(25)15-9-20-23(2)10-15/h5-7,9-11,13,24H,3-4,8H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone?
2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 352.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 158728401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).