5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole

C10H14FN3O3 — CID 144923536

IUPAC5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1C1CCCC(F)CO1
InChIInChI=1S/C10H14FN3O3/c1-13-10(8(5-12-13)14(15)16)9-4-2-3-7(11)6-17-9/h5,7,9H,2-4,6H2,1H3
InChIKeyHPXFLZHJJULJRW-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.91
Rot. Bonds2

About 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole

5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole (PubChem CID 144923536) has the molecular formula C10H14FN3O3 and a molecular weight of 243.24 g/mol. Its IUPAC name is 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
PubChem CID144923536
Molecular FormulaC10H14FN3O3
Molecular Weight243.24 g/mol
Exact Mass243.10
IUPAC Name5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
SMILESCn1ncc([N+](=O)[O-])c1C1CCCC(F)CO1
InChIInChI=1S/C10H14FN3O3/c1-13-10(8(5-12-13)14(15)16)9-4-2-3-7(11)6-17-9/h5,7,9H,2-4,6H2,1H3
InChIKeyHPXFLZHJJULJRW-UHFFFAOYSA-N
XLogP1.91
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.91
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

[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole
CID 125482018
[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate
CID 125490101
[(3R,4R,7R)-3-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl] acetate
CID 125493182
(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 129409216
5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole
CID 90072465
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 144595344
6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one
CID 86713786
(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
CID 90085212

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole?
The IUPAC name of 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole (CID 144923536) is 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole is Cn1ncc([N+](=O)[O-])c1C1CCCC(F)CO1.
What is the InChIKey of 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole?
The InChIKey is HPXFLZHJJULJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O3/c1-13-10(8(5-12-13)14(15)16)9-4-2-3-7(11)6-17-9/h5,7,9H,2-4,6H2,1H3.
What are the key properties of 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole?
5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole has a molecular weight of 243.24 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole is sourced from PubChem (CID 144923536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).