(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane

C10H14FN7O2 — CID 138974069

IUPAC(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@@H](F)[C@H](N=[N+]=[N-])CC1
InChIInChI=1S/C10H14FN7O2/c1-16-10(9(6-13-16)18(19)20)17-4-2-7(11)8(3-5-17)14-15-12/h6-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyVCHIJQBSOBWVBC-HTQZYQBOSA-N
MW283.27 g/mol
LogP1.95
Rot. Bonds3

About (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane (PubChem CID 138974069) has the molecular formula C10H14FN7O2 and a molecular weight of 283.27 g/mol. Its IUPAC name is (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane.

Molecular Properties

Compound Name(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
PubChem CID138974069
Molecular FormulaC10H14FN7O2
Molecular Weight283.27 g/mol
Exact Mass283.12
IUPAC Name(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@@H](F)[C@H](N=[N+]=[N-])CC1
InChIInChI=1S/C10H14FN7O2/c1-16-10(9(6-13-16)18(19)20)17-4-2-7(11)8(3-5-17)14-15-12/h6-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyVCHIJQBSOBWVBC-HTQZYQBOSA-N
XLogP1.95
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-cyclohexyl-4-nitro-1H-pyrazol-5-amine
CID 61732847
(4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 138974070
(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
(R)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658410

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
The IUPAC name of (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane (CID 138974069) is (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane.
What is the SMILES notation for (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
The canonical SMILES for (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane is Cn1ncc([N+](=O)[O-])c1N1CC[C@@H](F)[C@H](N=[N+]=[N-])CC1.
What is the InChIKey of (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
The InChIKey is VCHIJQBSOBWVBC-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H14FN7O2/c1-16-10(9(6-13-16)18(19)20)17-4-2-7(11)8(3-5-17)14-15-12/h6-8H,2-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane?
(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane has a molecular weight of 283.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane is sourced from PubChem (CID 138974069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).