2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone

C20H26N2O3 — CID 7581199

IUPAC2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone
SMILESCOc1ccccc1[C@]1(CC(=O)n2cccn2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C20H26N2O3/c1-15(2)18-13-20(9-12-25-18,14-19(23)22-11-6-10-21-22)16-7-4-5-8-17(16)24-3/h4-8,10-11,15,18H,9,12-14H2,1-3H3/t18-,20+/m0/s1
InChIKeyUEWOVUBXZCZJEO-AZUAARDMSA-N
MW342.44 g/mol
LogP3.69
Rot. Bonds5

About 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone

2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone (PubChem CID 7581199) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone.

Molecular Properties

Compound Name2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone
PubChem CID7581199
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone
SMILESCOc1ccccc1[C@]1(CC(=O)n2cccn2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C20H26N2O3/c1-15(2)18-13-20(9-12-25-18,14-19(23)22-11-6-10-21-22)16-7-4-5-8-17(16)24-3/h4-8,10-11,15,18H,9,12-14H2,1-3H3/t18-,20+/m0/s1
InChIKeyUEWOVUBXZCZJEO-AZUAARDMSA-N
XLogP3.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetamide
CID 3758231
2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
CID 906865
2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium
CID 44664777
N-benzyl-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 7082892
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7460579
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7460581
N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 40927130
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 4564188
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 40927445
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639709
(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639707
N-[(2-fluorophenyl)methyl]-2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
CID 7460939

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone?
The IUPAC name of 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone (CID 7581199) is 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone.
What is the SMILES notation for 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone?
The canonical SMILES for 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone is COc1ccccc1[C@]1(CC(=O)n2cccn2)CCO[C@H](C(C)C)C1.
What is the InChIKey of 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone?
The InChIKey is UEWOVUBXZCZJEO-AZUAARDMSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-15(2)18-13-20(9-12-25-18,14-19(23)22-11-6-10-21-22)16-7-4-5-8-17(16)24-3/h4-8,10-11,15,18H,9,12-14H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone?
2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone has a molecular weight of 342.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone is sourced from PubChem (CID 7581199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).