[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate

C23H22N2O5 — CID 39964471

IUPAC[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)O[C@@H]1C[C@H](C)OC1=O
InChIInChI=1S/C23H22N2O5/c1-15-12-20(23(27)29-15)30-22(26)18-14-25(13-16-8-4-3-5-9-16)24-21(18)17-10-6-7-11-19(17)28-2/h3-11,14-15,20H,12-13H2,1-2H3/t15-,20+/m0/s1
InChIKeyLSZMRYATXXLKBB-MGPUTAFESA-N
MW406.44 g/mol
LogP3.47
Rot. Bonds6

About [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate (PubChem CID 39964471) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate
PubChem CID39964471
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)O[C@@H]1C[C@H](C)OC1=O
InChIInChI=1S/C23H22N2O5/c1-15-12-20(23(27)29-15)30-22(26)18-14-25(13-16-8-4-3-5-9-16)24-21(18)17-10-6-7-11-19(17)28-2/h3-11,14-15,20H,12-13H2,1-2H3/t15-,20+/m0/s1
InChIKeyLSZMRYATXXLKBB-MGPUTAFESA-N
XLogP3.47
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate
CID 39964473
1-benzyl-N-cyclohexyl-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 9041373
1-benzyl-3-(2-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 9273186
[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536992
(5-methyl-2-oxooxolan-3-yl) 2-(2-phenylethyl)benzoate
CID 55379271
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 25387163
[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 25393779
(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 2526128
(5-methyl-2-oxooxolan-3-yl) 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 42887303
(5-methyl-2-oxooxolan-3-yl) 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55377487
(5-methyl-2-oxooxolan-3-yl) 2-phenylacetate
CID 55377308
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
CID 124866778

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate?
The IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate (CID 39964471) is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate?
The canonical SMILES for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate is COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)O[C@@H]1C[C@H](C)OC1=O.
What is the InChIKey of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate?
The InChIKey is LSZMRYATXXLKBB-MGPUTAFESA-N. The full InChI is InChI=1S/C23H22N2O5/c1-15-12-20(23(27)29-15)30-22(26)18-14-25(13-16-8-4-3-5-9-16)24-21(18)17-10-6-7-11-19(17)28-2/h3-11,14-15,20H,12-13H2,1-2H3/t15-,20+/m0/s1.
What are the key properties of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate?
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 39964471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).