ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate

C13H12N4O6 — CID 25220454

IUPACethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C13H12N4O6/c1-3-23-13(18)10-7-14-15(8(10)2)11-5-4-9(16(19)20)6-12(11)17(21)22/h4-7H,3H2,1-2H3
InChIKeyPNUVLRMIULXKSX-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.17
Rot. Bonds5

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

ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate (PubChem CID 25220454) has the molecular formula C13H12N4O6 and a molecular weight of 320.26 g/mol. Its IUPAC name is ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
PubChem CID25220454
Molecular FormulaC13H12N4O6
Molecular Weight320.26 g/mol
Exact Mass320.08
IUPAC Nameethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C13H12N4O6/c1-3-23-13(18)10-7-14-15(8(10)2)11-5-4-9(16(19)20)6-12(11)17(21)22/h4-7H,3H2,1-2H3
InChIKeyPNUVLRMIULXKSX-UHFFFAOYSA-N
XLogP2.17
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.17
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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Related Compounds

ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
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 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
CID 11485026
ethyl 1-(4-fluoro-2-methylphenyl)-5-methylpyrazole-4-carboxylate
CID 55258068
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
CID 2742465
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate (CID 25220454) is ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C.
What is the InChIKey of ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is PNUVLRMIULXKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O6/c1-3-23-13(18)10-7-14-15(8(10)2)11-5-4-9(16(19)20)6-12(11)17(21)22/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate?
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 320.26 g/mol, XLogP of 2.17, 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)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 25220454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).