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

C6H6N4O6 — CID 3104804

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid
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)
InChIKeyCIOCINHGDJSRDZ-UHFFFAOYSA-N
MW230.14 g/mol
LogP0.09
Rot. Bonds4

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

2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid (PubChem CID 3104804) has the molecular formula C6H6N4O6 and a molecular weight of 230.14 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid
PubChem CID3104804
Molecular FormulaC6H6N4O6
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid
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)
InChIKeyCIOCINHGDJSRDZ-UHFFFAOYSA-N
XLogP0.09
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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
(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
ethyl (5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetate
CID 3104805
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
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
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-2-fluoroacetic acid
CID 81297461

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid (CID 3104804) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid 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)acetic acid?
The InChIKey is CIOCINHGDJSRDZ-UHFFFAOYSA-N. 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).
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid?
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid has a molecular weight of 230.14 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)acetic acid is sourced from PubChem (CID 3104804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).