[(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium

C16H22N3O2+ — CID 7131708

IUPAC[(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium
SMILESCCOC(=O)[C@H]([NH3+])c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C16H21N3O2/c1-4-21-16(20)15(17)14-11(2)18-19(12(14)3)10-13-8-6-5-7-9-13/h5-9,15H,4,10,17H2,1-3H3/p+1/t15-/m1/s1
InChIKeyFAFXVFBJBSNEIJ-OAHLLOKOSA-O
MW288.37 g/mol
LogP1.39
Rot. Bonds5

About [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium

[(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium (PubChem CID 7131708) has the molecular formula C16H22N3O2+ and a molecular weight of 288.37 g/mol. Its IUPAC name is [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium
PubChem CID7131708
Molecular FormulaC16H22N3O2+
Molecular Weight288.37 g/mol
Exact Mass288.17
IUPAC Name[(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium
SMILESCCOC(=O)[C@H]([NH3+])c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C16H21N3O2/c1-4-21-16(20)15(17)14-11(2)18-19(12(14)3)10-13-8-6-5-7-9-13/h5-9,15H,4,10,17H2,1-3H3/p+1/t15-/m1/s1
InChIKeyFAFXVFBJBSNEIJ-OAHLLOKOSA-O
XLogP1.39
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium with MolForge

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Related Compounds

ethyl (2S)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]acetate
CID 99797815
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate
CID 17465619
1-benzyl-4-(1-chloro-2,2,2-trifluoroethyl)-3,5-dimethylpyrazole
CID 142754162
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63275185
2-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63278520
[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
1-benzyl-3,5-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-4-carboxamide
CID 46612646

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium (CID 7131708) is [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium is CCOC(=O)[C@H]([NH3+])c1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium?
The InChIKey is FAFXVFBJBSNEIJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H21N3O2/c1-4-21-16(20)15(17)14-11(2)18-19(12(14)3)10-13-8-6-5-7-9-13/h5-9,15H,4,10,17H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium?
[(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium has a molecular weight of 288.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-ethoxy-2-oxoethyl]azanium is sourced from PubChem (CID 7131708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).