2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol

C8H12F2N4O3 — CID 107484127

IUPAC2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol
SMILESCn1cc([N+](=O)[O-])c(N(CCO)CC(F)F)n1
InChIInChI=1S/C8H12F2N4O3/c1-12-4-6(14(16)17)8(11-12)13(2-3-15)5-7(9)10/h4,7,15H,2-3,5H2,1H3
InChIKeyPZADGIDYYADZQG-UHFFFAOYSA-N
MW250.20 g/mol
LogP0.39
Rot. Bonds6

About 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol

2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol (PubChem CID 107484127) has the molecular formula C8H12F2N4O3 and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol
PubChem CID107484127
Molecular FormulaC8H12F2N4O3
Molecular Weight250.20 g/mol
Exact Mass250.09
IUPAC Name2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol
SMILESCn1cc([N+](=O)[O-])c(N(CCO)CC(F)F)n1
InChIInChI=1S/C8H12F2N4O3/c1-12-4-6(14(16)17)8(11-12)13(2-3-15)5-7(9)10/h4,7,15H,2-3,5H2,1H3
InChIKeyPZADGIDYYADZQG-UHFFFAOYSA-N
XLogP0.39
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 50.39
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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Related Compounds

2-(5-Amino-4-nitropyrazol-1-yl)ethanol
CID 14884177
1-(2-Methoxyethyl)-4-nitropyrazol-5-amine
CID 162716457
(S)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464744
(R)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464854
3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58465091
3,3-difluoro-1-(4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazol-5-yl)piperidine
CID 66851465
5-(3-Fluoropyrrolidin-1-yl)-1-methyl-4-nitropyrazole
CID 67436661
2-[5-(3,3-Difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethanol
CID 70801825
1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-1,4-diazepan-6-ol
CID 86679986
5-azido-1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-ol
CID 86680002
tert-butyl 4-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-6-hydroxy-1,4-diazepane-1-carboxylate
CID 89456848

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol?
The IUPAC name of 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol (CID 107484127) is 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol.
What is the SMILES notation for 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol?
The canonical SMILES for 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol is Cn1cc([N+](=O)[O-])c(N(CCO)CC(F)F)n1.
What is the InChIKey of 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol?
The InChIKey is PZADGIDYYADZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O3/c1-12-4-6(14(16)17)8(11-12)13(2-3-15)5-7(9)10/h4,7,15H,2-3,5H2,1H3.
What are the key properties of 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol?
2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol has a molecular weight of 250.20 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol is sourced from PubChem (CID 107484127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).