ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate

C13H12N4O7 — CID 125451206

IUPACethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c[nH]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O
InChIInChI=1S/C13H12N4O7/c1-2-24-12(18)5-8-7-14-15(13(8)19)10-4-3-9(16(20)21)6-11(10)17(22)23/h3-4,6-7,14H,2,5H2,1H3
InChIKeyAFMKKRDEQMSRIU-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.09
Rot. Bonds6

About ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate

ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate (PubChem CID 125451206) has the molecular formula C13H12N4O7 and a molecular weight of 336.26 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate
PubChem CID125451206
Molecular FormulaC13H12N4O7
Molecular Weight336.26 g/mol
Exact Mass336.07
IUPAC Nameethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c[nH]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O
InChIInChI=1S/C13H12N4O7/c1-2-24-12(18)5-8-7-14-15(13(8)19)10-4-3-9(16(20)21)6-11(10)17(22)23/h3-4,6-7,14H,2,5H2,1H3
InChIKeyAFMKKRDEQMSRIU-UHFFFAOYSA-N
XLogP1.09
TPSA150.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
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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Related Compounds

2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
CID 5211636
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711
ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate
CID 101159127
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate
CID 171018119
ethyl 2-(5-nitro-1H-indol-2-yl)acetate
CID 101024398
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate (CID 125451206) is ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate is CCOC(=O)Cc1c[nH]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O.
What is the InChIKey of ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
The InChIKey is AFMKKRDEQMSRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O7/c1-2-24-12(18)5-8-7-14-15(13(8)19)10-4-3-9(16(20)21)6-11(10)17(22)23/h3-4,6-7,14H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate has a molecular weight of 336.26 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 125451206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).