4-methoxy-3,5-dinitro-1H-pyrazole

C4H4N4O5 — CID 165390570

IUPAC4-methoxy-3,5-dinitro-1H-pyrazole
SMILESCOc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O5/c1-13-2-3(7(9)10)5-6-4(2)8(11)12/h1H3,(H,5,6)
InChIKeyRFFIOMSEQXPHRX-UHFFFAOYSA-N
MW188.10 g/mol
LogP0.23
Rot. Bonds3

About 4-methoxy-3,5-dinitro-1H-pyrazole

4-methoxy-3,5-dinitro-1H-pyrazole (PubChem CID 165390570) has the molecular formula C4H4N4O5 and a molecular weight of 188.10 g/mol. Its IUPAC name is 4-methoxy-3,5-dinitro-1H-pyrazole.

Molecular Properties

Compound Name4-methoxy-3,5-dinitro-1H-pyrazole
PubChem CID165390570
Molecular FormulaC4H4N4O5
Molecular Weight188.10 g/mol
Exact Mass188.02
IUPAC Name4-methoxy-3,5-dinitro-1H-pyrazole
SMILESCOc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H4N4O5/c1-13-2-3(7(9)10)5-6-4(2)8(11)12/h1H3,(H,5,6)
InChIKeyRFFIOMSEQXPHRX-UHFFFAOYSA-N
XLogP0.23
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.10
LogP ≤ 50.23
H-Bond Donors ≤ 51
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 4-methoxy-3,5-dinitro-1H-pyrazole?
The IUPAC name of 4-methoxy-3,5-dinitro-1H-pyrazole (CID 165390570) is 4-methoxy-3,5-dinitro-1H-pyrazole.
What is the SMILES notation for 4-methoxy-3,5-dinitro-1H-pyrazole?
The canonical SMILES for 4-methoxy-3,5-dinitro-1H-pyrazole is COc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3,5-dinitro-1H-pyrazole?
The InChIKey is RFFIOMSEQXPHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O5/c1-13-2-3(7(9)10)5-6-4(2)8(11)12/h1H3,(H,5,6).
What are the key properties of 4-methoxy-3,5-dinitro-1H-pyrazole?
4-methoxy-3,5-dinitro-1H-pyrazole has a molecular weight of 188.10 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dinitro-1H-pyrazole is sourced from PubChem (CID 165390570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).