ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate

C22H20N4O5 — CID 24747893

IUPACethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C22H20N4O5/c1-2-30-22(27)21-13-19(15-7-4-3-5-8-15)23-25(21)14-18-12-20(24-31-18)16-9-6-10-17(11-16)26(28)29/h3-11,13,18H,2,12,14H2,1H3
InChIKeyKPMGZZPMNYKWSE-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.83
Rot. Bonds7

About ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate

ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate (PubChem CID 24747893) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
PubChem CID24747893
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Nameethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C22H20N4O5/c1-2-30-22(27)21-13-19(15-7-4-3-5-8-15)23-25(21)14-18-12-20(24-31-18)16-9-6-10-17(11-16)26(28)29/h3-11,13,18H,2,12,14H2,1H3
InChIKeyKPMGZZPMNYKWSE-UHFFFAOYSA-N
XLogP3.83
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate (CID 24747893) is ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
The InChIKey is KPMGZZPMNYKWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-2-30-22(27)21-13-19(15-7-4-3-5-8-15)23-25(21)14-18-12-20(24-31-18)16-9-6-10-17(11-16)26(28)29/h3-11,13,18H,2,12,14H2,1H3.
What are the key properties of ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 24747893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).