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

C6H5N4O6- — CID 7089383

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)[O-]
InChIInChI=1S/C6H6N4O6/c1-3-5(9(13)14)6(10(15)16)7-8(3)2-4(11)12/h2H2,1H3,(H,11,12)/p-1
InChIKeyCIOCINHGDJSRDZ-UHFFFAOYSA-M
MW229.13 g/mol
LogP-1.24
Rot. Bonds4

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

2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate (PubChem CID 7089383) has the molecular formula C6H5N4O6- and a molecular weight of 229.13 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate
PubChem CID7089383
Molecular FormulaC6H5N4O6-
Molecular Weight229.13 g/mol
Exact Mass229.02
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)[O-]
InChIInChI=1S/C6H6N4O6/c1-3-5(9(13)14)6(10(15)16)7-8(3)2-4(11)12/h2H2,1H3,(H,11,12)/p-1
InChIKeyCIOCINHGDJSRDZ-UHFFFAOYSA-M
XLogP-1.24
TPSA144.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.13
LogP ≤ 5-1.24
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'}

Analyze 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetic acid
CID 722518
(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230022
2-(5-Methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 2860602
(5-Methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230023
(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1279585
N-butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 3104807
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-propyl-acetamide
CID 3104806
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-1-piperidin-1-yl-ethanone
CID 566403
ethyl (5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetate
CID 3104805
5-Methyl-3,4-dinitro-1H-pyrazole-1-acetic acid
CID 3104804
1,5-dimethyl-3,4-dinitro-1H-pyrazole
CID 3777722
1-[(5-Methyl-3,4-dinitro-1h-pyrazol-1-yl)methoxy]3,3-dimethyltriaz-1-ene 2-oxide
CID 171665770

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate (CID 7089383) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)[O-].
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate?
The InChIKey is CIOCINHGDJSRDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N4O6/c1-3-5(9(13)14)6(10(15)16)7-8(3)2-4(11)12/h2H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate?
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate has a molecular weight of 229.13 g/mol, XLogP of -1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetate is sourced from PubChem (CID 7089383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).