1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole

C7H9F2N3O3 — CID 135374365

IUPAC1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CCOC(F)F
InChIInChI=1S/C7H9F2N3O3/c1-5-6(12(13)14)4-10-11(5)2-3-15-7(8)9/h4,7H,2-3H2,1H3
InChIKeyLIKZOBFNQHPSJD-UHFFFAOYSA-N
MW221.16 g/mol
LogP1.34
Rot. Bonds5

About 1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole

1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole (PubChem CID 135374365) has the molecular formula C7H9F2N3O3 and a molecular weight of 221.16 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole
PubChem CID135374365
Molecular FormulaC7H9F2N3O3
Molecular Weight221.16 g/mol
Exact Mass221.06
IUPAC Name1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CCOC(F)F
InChIInChI=1S/C7H9F2N3O3/c1-5-6(12(13)14)4-10-11(5)2-3-15-7(8)9/h4,7H,2-3H2,1H3
InChIKeyLIKZOBFNQHPSJD-UHFFFAOYSA-N
XLogP1.34
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole?
The IUPAC name of 1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole (CID 135374365) is 1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole.
What is the SMILES notation for 1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole?
The canonical SMILES for 1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole is Cc1c([N+](=O)[O-])cnn1CCOC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole?
The InChIKey is LIKZOBFNQHPSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O3/c1-5-6(12(13)14)4-10-11(5)2-3-15-7(8)9/h4,7H,2-3H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole?
1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole has a molecular weight of 221.16 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole is sourced from PubChem (CID 135374365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).