ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate

C14H14N4O6 — CID 23646847

IUPACethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C14H14N4O6/c1-4-24-14(19)13-8(2)15-16(9(13)3)11-6-5-10(17(20)21)7-12(11)18(22)23/h5-7H,4H2,1-3H3
InChIKeySKRFJKMTUIWARN-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.48
Rot. Bonds5

About ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 23646847) has the molecular formula C14H14N4O6 and a molecular weight of 334.29 g/mol. Its IUPAC name is ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate
PubChem CID23646847
Molecular FormulaC14H14N4O6
Molecular Weight334.29 g/mol
Exact Mass334.09
IUPAC Nameethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C14H14N4O6/c1-4-24-14(19)13-8(2)15-16(9(13)3)11-6-5-10(17(20)21)7-12(11)18(22)23/h5-7H,4H2,1-3H3
InChIKeySKRFJKMTUIWARN-UHFFFAOYSA-N
XLogP2.48
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.48
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-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate (CID 23646847) is ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C.
What is the InChIKey of ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is SKRFJKMTUIWARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O6/c1-4-24-14(19)13-8(2)15-16(9(13)3)11-6-5-10(17(20)21)7-12(11)18(22)23/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 334.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dinitrophenyl)-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 23646847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).