4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane

C10H14F2N4O2 — CID 58464884

IUPAC4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(F)(F)CC1
InChIInChI=1S/C10H14F2N4O2/c1-14-9(8(7-13-14)16(17)18)15-5-2-3-10(11,12)4-6-15/h7H,2-6H2,1H3
InChIKeyOQYMRPKQWKSBTN-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.95
Rot. Bonds2

About 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane

4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane (PubChem CID 58464884) has the molecular formula C10H14F2N4O2 and a molecular weight of 260.24 g/mol. Its IUPAC name is 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane.

Molecular Properties

Compound Name4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
PubChem CID58464884
Molecular FormulaC10H14F2N4O2
Molecular Weight260.24 g/mol
Exact Mass260.11
IUPAC Name4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(F)(F)CC1
InChIInChI=1S/C10H14F2N4O2/c1-14-9(8(7-13-14)16(17)18)15-5-2-3-10(11,12)4-6-15/h7H,2-6H2,1H3
InChIKeyOQYMRPKQWKSBTN-UHFFFAOYSA-N
XLogP1.95
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.95
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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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
(4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 138974070
5-Methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4275264
1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one
CID 58464743
(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
3-[(4R)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464844
(R)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464854
3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464874
3-[1-(1-Ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464888
3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
The IUPAC name of 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane (CID 58464884) is 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane.
What is the SMILES notation for 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
The canonical SMILES for 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane is Cn1ncc([N+](=O)[O-])c1N1CCCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
The InChIKey is OQYMRPKQWKSBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4O2/c1-14-9(8(7-13-14)16(17)18)15-5-2-3-10(11,12)4-6-15/h7H,2-6H2,1H3.
What are the key properties of 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane has a molecular weight of 260.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane is sourced from PubChem (CID 58464884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).