1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone

C17H19N3O2 — CID 128994244

IUPAC1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone
SMILESCn1cc([C@H]2OCC[C@@H]2C(=O)N2Cc3ccccc3C2)cn1
InChIInChI=1S/C17H19N3O2/c1-19-9-14(8-18-19)16-15(6-7-22-16)17(21)20-10-12-4-2-3-5-13(12)11-20/h2-5,8-9,15-16H,6-7,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyQDAACEOXMVEPKU-JKSUJKDBSA-N
MW297.36 g/mol
LogP2.04
Rot. Bonds2

About 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone

1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone (PubChem CID 128994244) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone
PubChem CID128994244
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone
SMILESCn1cc([C@H]2OCC[C@@H]2C(=O)N2Cc3ccccc3C2)cn1
InChIInChI=1S/C17H19N3O2/c1-19-9-14(8-18-19)16-15(6-7-22-16)17(21)20-10-12-4-2-3-5-13(12)11-20/h2-5,8-9,15-16H,6-7,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyQDAACEOXMVEPKU-JKSUJKDBSA-N
XLogP2.04
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone (CID 128994244) is 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone is Cn1cc([C@H]2OCC[C@@H]2C(=O)N2Cc3ccccc3C2)cn1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone?
The InChIKey is QDAACEOXMVEPKU-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-19-9-14(8-18-19)16-15(6-7-22-16)17(21)20-10-12-4-2-3-5-13(12)11-20/h2-5,8-9,15-16H,6-7,10-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone?
1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone has a molecular weight of 297.36 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone is sourced from PubChem (CID 128994244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).