1-(2,2-dimethoxyethyl)-5-nitropyrazole

C7H11N3O4 — CID 99841595

IUPAC1-(2,2-dimethoxyethyl)-5-nitropyrazole
SMILESCOC(Cn1nccc1[N+](=O)[O-])OC
InChIInChI=1S/C7H11N3O4/c1-13-7(14-2)5-9-6(10(11)12)3-4-8-9/h3-4,7H,5H2,1-2H3
InChIKeyDKGRDPVWRAECSI-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.41
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-5-nitropyrazole

1-(2,2-dimethoxyethyl)-5-nitropyrazole (PubChem CID 99841595) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-nitropyrazole.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-nitropyrazole
PubChem CID99841595
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name1-(2,2-dimethoxyethyl)-5-nitropyrazole
SMILESCOC(Cn1nccc1[N+](=O)[O-])OC
InChIInChI=1S/C7H11N3O4/c1-13-7(14-2)5-9-6(10(11)12)3-4-8-9/h3-4,7H,5H2,1-2H3
InChIKeyDKGRDPVWRAECSI-UHFFFAOYSA-N
XLogP0.41
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(2,2-dimethoxyethyl)-5-nitropyrazole?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-nitropyrazole (CID 99841595) is 1-(2,2-dimethoxyethyl)-5-nitropyrazole.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-nitropyrazole?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-nitropyrazole is COC(Cn1nccc1[N+](=O)[O-])OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-nitropyrazole?
The InChIKey is DKGRDPVWRAECSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-13-7(14-2)5-9-6(10(11)12)3-4-8-9/h3-4,7H,5H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-5-nitropyrazole?
1-(2,2-dimethoxyethyl)-5-nitropyrazole has a molecular weight of 201.18 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-5-nitropyrazole is sourced from PubChem (CID 99841595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).