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

C23H22N2O5 — CID 39964473

IUPAC[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)O[C@@H]2C[C@@H](C)OC2=O)c1
InChIInChI=1S/C23H22N2O5/c1-15-11-20(23(27)29-15)30-22(26)19-14-25(13-16-7-4-3-5-8-16)24-21(19)17-9-6-10-18(12-17)28-2/h3-10,12,14-15,20H,11,13H2,1-2H3/t15-,20-/m1/s1
InChIKeyHFFRDRYAOCLSBT-FOIQADDNSA-N
MW406.44 g/mol
LogP3.47
Rot. Bonds6

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

[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate (PubChem CID 39964473) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate
PubChem CID39964473
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)O[C@@H]2C[C@@H](C)OC2=O)c1
InChIInChI=1S/C23H22N2O5/c1-15-11-20(23(27)29-15)30-22(26)19-14-25(13-16-7-4-3-5-8-16)24-21(19)17-9-6-10-18(12-17)28-2/h3-10,12,14-15,20H,11,13H2,1-2H3/t15-,20-/m1/s1
InChIKeyHFFRDRYAOCLSBT-FOIQADDNSA-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

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Related Compounds

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate
CID 39964471
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 43016854
[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536992
(4-aminopiperidin-1-yl)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119374601
1-benzyl-3-(3-methoxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 112796000
1-benzyl-3-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 51188630
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
1-benzyl-N-(2-methoxy-5-methylphenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 112772180
methyl 3-[[1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carbonyl]-methylamino]propanoate
CID 55837549
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31566098
methyl 4-[2-[[1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 55512860
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55368510

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate?
The IUPAC name of [(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate (CID 39964473) is [(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate?
The canonical SMILES for [(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate is COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)O[C@@H]2C[C@@H](C)OC2=O)c1.
What is the InChIKey of [(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate?
The InChIKey is HFFRDRYAOCLSBT-FOIQADDNSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-15-11-20(23(27)29-15)30-22(26)19-14-25(13-16-7-4-3-5-8-16)24-21(19)17-9-6-10-18(12-17)28-2/h3-10,12,14-15,20H,11,13H2,1-2H3/t15-,20-/m1/s1.
What are the key properties of [(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate?
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-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,5R)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 39964473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).