1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C22H22N4O4 — CID 95053081

IUPAC1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc([C@H]2OC(c3cc(C)[nH]n3)=NN2C(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C22H22N4O4/c1-14-11-18(24-23-14)21-25-26(15(2)27)22(30-21)17-9-10-19(28-3)20(12-17)29-13-16-7-5-4-6-8-16/h4-12,22H,13H2,1-3H3,(H,23,24)/t22-/m1/s1
InChIKeyPPCBSSREOQNCRD-JOCHJYFZSA-N
MW406.44 g/mol
LogP3.54
Rot. Bonds6

About 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95053081) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID95053081
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc([C@H]2OC(c3cc(C)[nH]n3)=NN2C(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C22H22N4O4/c1-14-11-18(24-23-14)21-25-26(15(2)27)22(30-21)17-9-10-19(28-3)20(12-17)29-13-16-7-5-4-6-8-16/h4-12,22H,13H2,1-3H3,(H,23,24)/t22-/m1/s1
InChIKeyPPCBSSREOQNCRD-JOCHJYFZSA-N
XLogP3.54
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063947
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922
1-[5-[(2-methylphenoxy)methyl]-2-(4-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576993
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
CID 92751883
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 41134614
ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 4266553
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6891933
(4-fluorophenyl)-[(2S)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 93115004

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95053081) is 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc([C@H]2OC(c3cc(C)[nH]n3)=NN2C(C)=O)cc1OCc1ccccc1.
What is the InChIKey of 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is PPCBSSREOQNCRD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-11-18(24-23-14)21-25-26(15(2)27)22(30-21)17-9-10-19(28-3)20(12-17)29-13-16-7-5-4-6-8-16/h4-12,22H,13H2,1-3H3,(H,23,24)/t22-/m1/s1.
What are the key properties of 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 406.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95053081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).