2-methyl-3-nitro-3,4-dihydropyrazol-1-ium

C4H8N3O2+ — CID 173057194

IUPAC2-methyl-3-nitro-3,4-dihydropyrazol-1-ium
SMILESCN1[NH+]=CCC1[N+](=O)[O-]
InChIInChI=1S/C4H7N3O2/c1-6-4(7(8)9)2-3-5-6/h3-4H,2H2,1H3/p+1
InChIKeyVMHLUXRFTXRVGM-UHFFFAOYSA-O
MW130.13 g/mol
LogP-2.01
Rot. Bonds1

About 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium

2-methyl-3-nitro-3,4-dihydropyrazol-1-ium (PubChem CID 173057194) has the molecular formula C4H8N3O2+ and a molecular weight of 130.13 g/mol. Its IUPAC name is 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium.

Molecular Properties

Compound Name2-methyl-3-nitro-3,4-dihydropyrazol-1-ium
PubChem CID173057194
Molecular FormulaC4H8N3O2+
Molecular Weight130.13 g/mol
Exact Mass130.06
IUPAC Name2-methyl-3-nitro-3,4-dihydropyrazol-1-ium
SMILESCN1[NH+]=CCC1[N+](=O)[O-]
InChIInChI=1S/C4H7N3O2/c1-6-4(7(8)9)2-3-5-6/h3-4H,2H2,1H3/p+1
InChIKeyVMHLUXRFTXRVGM-UHFFFAOYSA-O
XLogP-2.01
TPSA60.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.13
LogP ≤ 5-2.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium 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

4-methyl-2-nitromorpholine
CID 123348988
1-methyl-3-nitro-2H-imidazole
CID 174893327
1-methyl-3,3-dinitroazetidine
CID 88534952
1-methylpiperidin-4-ol;nitric acid
CID 69230508
1-(4-chlorophenyl)-2-nitropiperidine
CID 174649450
2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69381608
1,2-dinitroazetidine;sulfuric acid
CID 126582238
7-methyl-5-nitrobicyclo[4.1.0]hept-2-ene
CID 163742782
3-methyl-5-nitro-1,3-diazinane-2,4-dione
CID 15858688
2-methyl-3-nitro-3H-pyrazole-4-thione
CID 174724611
4-nitro-3-phenyl-1,3-oxazolidin-2-one
CID 54515958
1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine
CID 90956731

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium?
The IUPAC name of 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium (CID 173057194) is 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium.
What is the SMILES notation for 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium?
The canonical SMILES for 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium is CN1[NH+]=CCC1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium?
The InChIKey is VMHLUXRFTXRVGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7N3O2/c1-6-4(7(8)9)2-3-5-6/h3-4H,2H2,1H3/p+1.
What are the key properties of 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium?
2-methyl-3-nitro-3,4-dihydropyrazol-1-ium has a molecular weight of 130.13 g/mol, XLogP of -2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-3,4-dihydropyrazol-1-ium is sourced from PubChem (CID 173057194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).