1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole

C8H11F2N3O4 — CID 145428070

IUPAC1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole
SMILESCOCCOc1nn(CC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11F2N3O4/c1-16-2-3-17-8-6(13(14)15)4-12(11-8)5-7(9)10/h4,7H,2-3,5H2,1H3
InChIKeyNSALEIJRDBIGMJ-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.08
Rot. Bonds7

About 1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole

1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole (PubChem CID 145428070) has the molecular formula C8H11F2N3O4 and a molecular weight of 251.19 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole
PubChem CID145428070
Molecular FormulaC8H11F2N3O4
Molecular Weight251.19 g/mol
Exact Mass251.07
IUPAC Name1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole
SMILESCOCCOc1nn(CC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11F2N3O4/c1-16-2-3-17-8-6(13(14)15)4-12(11-8)5-7(9)10/h4,7H,2-3,5H2,1H3
InChIKeyNSALEIJRDBIGMJ-UHFFFAOYSA-N
XLogP1.08
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole (CID 145428070) is 1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole is COCCOc1nn(CC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole?
The InChIKey is NSALEIJRDBIGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O4/c1-16-2-3-17-8-6(13(14)15)4-12(11-8)5-7(9)10/h4,7H,2-3,5H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole?
1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole has a molecular weight of 251.19 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(2-methoxyethoxy)-4-nitropyrazole is sourced from PubChem (CID 145428070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).