[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate

C21H17N5O5 — CID 86887026

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCc1cccc(-c2nnc(COC(=O)c3cn(C)nc3-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C21H17N5O5/c1-13-4-3-5-15(10-13)20-23-22-18(31-20)12-30-21(27)17-11-25(2)24-19(17)14-6-8-16(9-7-14)26(28)29/h3-11H,12H2,1-2H3
InChIKeyVOYNLJAZYKRZOE-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.71
Rot. Bonds6

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 86887026) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID86887026
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCc1cccc(-c2nnc(COC(=O)c3cn(C)nc3-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C21H17N5O5/c1-13-4-3-5-15(10-13)20-23-22-18(31-20)12-30-21(27)17-11-25(2)24-19(17)14-6-8-16(9-7-14)26(28)29/h3-11H,12H2,1-2H3
InChIKeyVOYNLJAZYKRZOE-UHFFFAOYSA-N
XLogP3.71
TPSA126.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968214
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate
CID 30101463
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate
CID 8627067
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499325
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 9201836
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343649
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-2-carboxylate
CID 166189516
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
CID 8845155
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55459852
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate (CID 86887026) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate is Cc1cccc(-c2nnc(COC(=O)c3cn(C)nc3-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is VOYNLJAZYKRZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-13-4-3-5-15(10-13)20-23-22-18(31-20)12-30-21(27)17-11-25(2)24-19(17)14-6-8-16(9-7-14)26(28)29/h3-11H,12H2,1-2H3.
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 419.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 86887026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).