ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate

C9H9N5O5 — CID 4912871

IUPACethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C9H9N5O5/c1-2-18-9(15)8-11-7(12-19-8)5-13-4-6(3-10-13)14(16)17/h3-4H,2,5H2,1H3
InChIKeyYAMOLQLFTNNUJQ-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.40
Rot. Bonds5

About ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 4912871) has the molecular formula C9H9N5O5 and a molecular weight of 267.20 g/mol. Its IUPAC name is ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID4912871
Molecular FormulaC9H9N5O5
Molecular Weight267.20 g/mol
Exact Mass267.06
IUPAC Nameethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1
InChIInChI=1S/C9H9N5O5/c1-2-18-9(15)8-11-7(12-19-8)5-13-4-6(3-10-13)14(16)17/h3-4H,2,5H2,1H3
InChIKeyYAMOLQLFTNNUJQ-UHFFFAOYSA-N
XLogP0.40
TPSA126.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.40
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate (CID 4912871) is ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1.
What is the InChIKey of ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is YAMOLQLFTNNUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O5/c1-2-18-9(15)8-11-7(12-19-8)5-13-4-6(3-10-13)14(16)17/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 267.20 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 4912871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).