methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate

C8H8N4O7 — CID 171665755

IUPACmethyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(C)=O
InChIInChI=1S/C8H8N4O7/c1-4(13)3-10-6(8(14)19-2)5(11(15)16)7(9-10)12(17)18/h3H2,1-2H3
InChIKeyFWBDTGPUIQQQFU-UHFFFAOYSA-N
MW272.17 g/mol
LogP0.08
Rot. Bonds5

About methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate

methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate (PubChem CID 171665755) has the molecular formula C8H8N4O7 and a molecular weight of 272.17 g/mol. Its IUPAC name is methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate
PubChem CID171665755
Molecular FormulaC8H8N4O7
Molecular Weight272.17 g/mol
Exact Mass272.04
IUPAC Namemethyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(C)=O
InChIInChI=1S/C8H8N4O7/c1-4(13)3-10-6(8(14)19-2)5(11(15)16)7(9-10)12(17)18/h3H2,1-2H3
InChIKeyFWBDTGPUIQQQFU-UHFFFAOYSA-N
XLogP0.08
TPSA147.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 50.08
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 methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate (CID 171665755) is methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate is COC(=O)c1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(C)=O.
What is the InChIKey of methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate?
The InChIKey is FWBDTGPUIQQQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O7/c1-4(13)3-10-6(8(14)19-2)5(11(15)16)7(9-10)12(17)18/h3H2,1-2H3.
What are the key properties of methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate?
methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate has a molecular weight of 272.17 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylate is sourced from PubChem (CID 171665755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).