1-methyl-3,4-dinitropyrazole

C4H4N4O4 — CID 7172355

IUPAC1-methyl-3,4-dinitropyrazole
SMILESCn1cc([N+](=O)[O-])c([N+](=O)[O-])n1
InChIInChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)4(5-6)8(11)12/h2H,1H3
InChIKeyVDTOUIPOAUVOLP-UHFFFAOYSA-N
MW172.10 g/mol
LogP0.24
Rot. Bonds2

About 1-methyl-3,4-dinitropyrazole

1-methyl-3,4-dinitropyrazole (PubChem CID 7172355) has the molecular formula C4H4N4O4 and a molecular weight of 172.10 g/mol. Its IUPAC name is 1-methyl-3,4-dinitropyrazole.

Molecular Properties

Compound Name1-methyl-3,4-dinitropyrazole
PubChem CID7172355
Molecular FormulaC4H4N4O4
Molecular Weight172.10 g/mol
Exact Mass172.02
IUPAC Name1-methyl-3,4-dinitropyrazole
SMILESCn1cc([N+](=O)[O-])c([N+](=O)[O-])n1
InChIInChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)4(5-6)8(11)12/h2H,1H3
InChIKeyVDTOUIPOAUVOLP-UHFFFAOYSA-N
XLogP0.24
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-methyl-3,4-dinitropyrazole?
The IUPAC name of 1-methyl-3,4-dinitropyrazole (CID 7172355) is 1-methyl-3,4-dinitropyrazole.
What is the SMILES notation for 1-methyl-3,4-dinitropyrazole?
The canonical SMILES for 1-methyl-3,4-dinitropyrazole is Cn1cc([N+](=O)[O-])c([N+](=O)[O-])n1.
What is the InChIKey of 1-methyl-3,4-dinitropyrazole?
The InChIKey is VDTOUIPOAUVOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)4(5-6)8(11)12/h2H,1H3.
What are the key properties of 1-methyl-3,4-dinitropyrazole?
1-methyl-3,4-dinitropyrazole has a molecular weight of 172.10 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dinitropyrazole is sourced from PubChem (CID 7172355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).