6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine

C10H15F2N5O2 — CID 86680003

IUPAC6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(N)CC(F)(F)C1
InChIInChI=1S/C10H15F2N5O2/c1-15-9(8(5-14-15)17(18)19)16-3-2-7(13)4-10(11,12)6-16/h5,7H,2-4,6,13H2,1H3
InChIKeyCSDYQJXUZSMVGV-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.89
Rot. Bonds2

About 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine

6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine (PubChem CID 86680003) has the molecular formula C10H15F2N5O2 and a molecular weight of 275.26 g/mol. Its IUPAC name is 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine.

Molecular Properties

Compound Name6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
PubChem CID86680003
Molecular FormulaC10H15F2N5O2
Molecular Weight275.26 g/mol
Exact Mass275.12
IUPAC Name6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(N)CC(F)(F)C1
InChIInChI=1S/C10H15F2N5O2/c1-15-9(8(5-14-15)17(18)19)16-3-2-7(13)4-10(11,12)6-16/h5,7H,2-4,6,13H2,1H3
InChIKeyCSDYQJXUZSMVGV-UHFFFAOYSA-N
XLogP0.89
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.89
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

1-cyclohexyl-4-nitro-1H-pyrazol-5-amine
CID 61732847
(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
5-Methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4275264
(S)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464744
4-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464755
(R)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464854
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978
3-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464981
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58465091
5-(3-Fluoropyrrolidin-1-yl)-1-methyl-4-nitropyrazole
CID 67436661
N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658409

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The IUPAC name of 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine (CID 86680003) is 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine.
What is the SMILES notation for 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The canonical SMILES for 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine is Cn1ncc([N+](=O)[O-])c1N1CCC(N)CC(F)(F)C1.
What is the InChIKey of 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The InChIKey is CSDYQJXUZSMVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N5O2/c1-15-9(8(5-14-15)17(18)19)16-3-2-7(13)4-10(11,12)6-16/h5,7H,2-4,6,13H2,1H3.
What are the key properties of 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine has a molecular weight of 275.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine is sourced from PubChem (CID 86680003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).