ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate

C8H10N4O6 — CID 3104805

IUPACethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C8H10N4O6/c1-3-18-6(13)4-10-5(2)7(11(14)15)8(9-10)12(16)17/h3-4H2,1-2H3
InChIKeyIWTWXNBHZSAWLR-UHFFFAOYSA-N
MW258.19 g/mol
LogP0.57
Rot. Bonds5

About ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate

ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate (PubChem CID 3104805) has the molecular formula C8H10N4O6 and a molecular weight of 258.19 g/mol. Its IUPAC name is ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate
PubChem CID3104805
Molecular FormulaC8H10N4O6
Molecular Weight258.19 g/mol
Exact Mass258.06
IUPAC Nameethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C8H10N4O6/c1-3-18-6(13)4-10-5(2)7(11(14)15)8(9-10)12(16)17/h3-4H2,1-2H3
InChIKeyIWTWXNBHZSAWLR-UHFFFAOYSA-N
XLogP0.57
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 50.57
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 (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate
CID 707586
2-(5-Methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 2860602
ethyl (4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 771924
5-Methyl-3,4-dinitro-1H-pyrazole-1-acetic acid
CID 3104804
4-(2,5-Dimethyl-4-nitro-pyrazol-3-yl)morpholine
CID 2807338
ethyl (5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 771926
1-[(5-Methyl-3,4-dinitro-1h-pyrazol-1-yl)methoxy]3,3-dimethyltriaz-1-ene 2-oxide
CID 171665770
Ethyl 2-(3,5-dimethyl-4-nitroso-1h-pyrazol-1-yl)acetate
CID 171904739
2-[(1,3-Dimethyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257838
2-[(1-Ethyl-3-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262202
Ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetate
CID 81297462
Methyl 2-(4-bromo-5-methyl-3-nitropyrazolyl)acetate
CID 1270476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate (CID 3104805) is ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate is CCOC(=O)Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate?
The InChIKey is IWTWXNBHZSAWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O6/c1-3-18-6(13)4-10-5(2)7(11(14)15)8(9-10)12(16)17/h3-4H2,1-2H3.
What are the key properties of ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate?
ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate has a molecular weight of 258.19 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate is sourced from PubChem (CID 3104805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).