3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole

C14H23F2N3O6 — CID 155680550

IUPAC3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole
SMILESCCOCCOCCOCCOCCn1cc([N+](=O)[O-])c(C(F)F)n1
InChIInChI=1S/C14H23F2N3O6/c1-2-22-5-6-24-9-10-25-8-7-23-4-3-18-11-12(19(20)21)13(17-18)14(15)16/h11,14H,2-10H2,1H3
InChIKeyMFZRYBGNJDZUNC-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.82
Rot. Bonds15

About 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole

3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole (PubChem CID 155680550) has the molecular formula C14H23F2N3O6 and a molecular weight of 367.35 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole
PubChem CID155680550
Molecular FormulaC14H23F2N3O6
Molecular Weight367.35 g/mol
Exact Mass367.16
IUPAC Name3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole
SMILESCCOCCOCCOCCOCCn1cc([N+](=O)[O-])c(C(F)F)n1
InChIInChI=1S/C14H23F2N3O6/c1-2-22-5-6-24-9-10-25-8-7-23-4-3-18-11-12(19(20)21)13(17-18)14(15)16/h11,14H,2-10H2,1H3
InChIKeyMFZRYBGNJDZUNC-UHFFFAOYSA-N
XLogP1.82
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

1-(2,2-difluoroethyl)-3-methyl-4-nitro-1H-pyrazole
CID 50896503
1-(difluoromethyl)-5-methyl-4-nitro-1H-pyrazole
CID 50896628
1-(Difluoromethyl)-3-methyl-4-nitro-1H-pyrazole
CID 50896641
1-methyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 50896814
3-methyl-4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 60146850
1-(2-fluoroethyl)-3-methyl-4-nitro-1H-pyrazole
CID 86207942
1-(3-Fluorooxan-4-yl)-3-methyl-4-nitropyrazole
CID 90010482
1-(2-fluoroethyl)-5-methyl-4-nitro-1H-pyrazole
CID 97182121
1-Ethyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 97182144
1-(3-Fluorooxan-4-yl)-5-methyl-4-nitropyrazole
CID 118280682
3-Fluoro-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 118288788
3,3-Difluoro-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 118288863

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole?
The IUPAC name of 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole (CID 155680550) is 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole is CCOCCOCCOCCOCCn1cc([N+](=O)[O-])c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole?
The InChIKey is MFZRYBGNJDZUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3O6/c1-2-22-5-6-24-9-10-25-8-7-23-4-3-18-11-12(19(20)21)13(17-18)14(15)16/h11,14H,2-10H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole?
3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole has a molecular weight of 367.35 g/mol, XLogP of 1.82, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole is sourced from PubChem (CID 155680550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).