[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate

C20H16N6O5 — CID 55649274

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCc1c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cnn1-c1ccccn1
InChIInChI=1S/C20H16N6O5/c1-2-16-15(11-22-25(16)17-5-3-4-10-21-17)20(27)30-12-18-23-24-19(31-18)13-6-8-14(9-7-13)26(28)29/h3-11H,2,12H2,1H3
InChIKeyZKXPFVSBCWMGNQ-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.14
Rot. Bonds7

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 55649274) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID55649274
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCc1c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cnn1-c1ccccn1
InChIInChI=1S/C20H16N6O5/c1-2-16-15(11-22-25(16)17-5-3-4-10-21-17)20(27)30-12-18-23-24-19(31-18)13-6-8-14(9-7-13)26(28)29/h3-11H,2,12H2,1H3
InChIKeyZKXPFVSBCWMGNQ-UHFFFAOYSA-N
XLogP3.14
TPSA139.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604862
[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 naphthalene-2-carboxylate
CID 7980561
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
[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 (E)-3-phenylprop-2-enoate
CID 7860648
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772263
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211
(4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 166336013
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate
CID 30101463
2-(4-nitrophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 4969248
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 55649274) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate is CCc1c(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cnn1-c1ccccn1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is ZKXPFVSBCWMGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5/c1-2-16-15(11-22-25(16)17-5-3-4-10-21-17)20(27)30-12-18-23-24-19(31-18)13-6-8-14(9-7-13)26(28)29/h3-11H,2,12H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 420.39 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 55649274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).