5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole

C7H6N6O4 — CID 139214857

IUPAC5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1-n1ccnc1
InChIInChI=1S/C7H6N6O4/c1-10-7(11-3-2-8-4-11)5(12(14)15)6(9-10)13(16)17/h2-4H,1H3
InChIKeyLNUBHMISKSADNQ-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.42
Rot. Bonds3

About 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole

5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole (PubChem CID 139214857) has the molecular formula C7H6N6O4 and a molecular weight of 238.16 g/mol. Its IUPAC name is 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole.

Molecular Properties

Compound Name5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole
PubChem CID139214857
Molecular FormulaC7H6N6O4
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Name5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole
SMILESCn1nc([N+](=O)[O-])c([N+](=O)[O-])c1-n1ccnc1
InChIInChI=1S/C7H6N6O4/c1-10-7(11-3-2-8-4-11)5(12(14)15)6(9-10)13(16)17/h2-4H,1H3
InChIKeyLNUBHMISKSADNQ-UHFFFAOYSA-N
XLogP0.42
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole?
The IUPAC name of 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole (CID 139214857) is 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole.
What is the SMILES notation for 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole?
The canonical SMILES for 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole is Cn1nc([N+](=O)[O-])c([N+](=O)[O-])c1-n1ccnc1.
What is the InChIKey of 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole?
The InChIKey is LNUBHMISKSADNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6O4/c1-10-7(11-3-2-8-4-11)5(12(14)15)6(9-10)13(16)17/h2-4H,1H3.
What are the key properties of 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole?
5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole has a molecular weight of 238.16 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-1-methyl-3,4-dinitropyrazole is sourced from PubChem (CID 139214857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).