1,5-dimethyl-3,4-dinitropyrazole

C5H6N4O4 — CID 3777722

IUPAC1,5-dimethyl-3,4-dinitropyrazole
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1C
InChIInChI=1S/C5H6N4O4/c1-3-4(8(10)11)5(9(12)13)6-7(3)2/h1-2H3
InChIKeyOPCCXVZQEQAIDR-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.54
Rot. Bonds2

About 1,5-dimethyl-3,4-dinitropyrazole

1,5-dimethyl-3,4-dinitropyrazole (PubChem CID 3777722) has the molecular formula C5H6N4O4 and a molecular weight of 186.13 g/mol. Its IUPAC name is 1,5-dimethyl-3,4-dinitropyrazole.

Molecular Properties

Compound Name1,5-dimethyl-3,4-dinitropyrazole
PubChem CID3777722
Molecular FormulaC5H6N4O4
Molecular Weight186.13 g/mol
Exact Mass186.04
IUPAC Name1,5-dimethyl-3,4-dinitropyrazole
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1C
InChIInChI=1S/C5H6N4O4/c1-3-4(8(10)11)5(9(12)13)6-7(3)2/h1-2H3
InChIKeyOPCCXVZQEQAIDR-UHFFFAOYSA-N
XLogP0.54
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.54
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 1,5-dimethyl-3,4-dinitropyrazole?
The IUPAC name of 1,5-dimethyl-3,4-dinitropyrazole (CID 3777722) is 1,5-dimethyl-3,4-dinitropyrazole.
What is the SMILES notation for 1,5-dimethyl-3,4-dinitropyrazole?
The canonical SMILES for 1,5-dimethyl-3,4-dinitropyrazole is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1C.
What is the InChIKey of 1,5-dimethyl-3,4-dinitropyrazole?
The InChIKey is OPCCXVZQEQAIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O4/c1-3-4(8(10)11)5(9(12)13)6-7(3)2/h1-2H3.
What are the key properties of 1,5-dimethyl-3,4-dinitropyrazole?
1,5-dimethyl-3,4-dinitropyrazole has a molecular weight of 186.13 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3,4-dinitropyrazole is sourced from PubChem (CID 3777722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).