5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole

C11H15FN6O3 — CID 118385226

IUPAC5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole
SMILESC[C@@H]1O[C@H](Cc2[nH]ncc2[N+](=O)[O-])CC[C@@H](N=[N+]=[N-])[C@@H]1F
InChIInChI=1S/C11H15FN6O3/c1-6-11(12)8(16-17-13)3-2-7(21-6)4-9-10(18(19)20)5-14-15-9/h5-8,11H,2-4H2,1H3,(H,14,15)/t6-,7-,8+,11+/m0/s1
InChIKeyLQZUBKVWZQUGNU-LITAXDCLSA-N
MW298.28 g/mol
LogP2.44
Rot. Bonds4

About 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole

5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole (PubChem CID 118385226) has the molecular formula C11H15FN6O3 and a molecular weight of 298.28 g/mol. Its IUPAC name is 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole
PubChem CID118385226
Molecular FormulaC11H15FN6O3
Molecular Weight298.28 g/mol
Exact Mass298.12
IUPAC Name5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole
SMILESC[C@@H]1O[C@H](Cc2[nH]ncc2[N+](=O)[O-])CC[C@@H](N=[N+]=[N-])[C@@H]1F
InChIInChI=1S/C11H15FN6O3/c1-6-11(12)8(16-17-13)3-2-7(21-6)4-9-10(18(19)20)5-14-15-9/h5-8,11H,2-4H2,1H3,(H,14,15)/t6-,7-,8+,11+/m0/s1
InChIKeyLQZUBKVWZQUGNU-LITAXDCLSA-N
XLogP2.44
TPSA129.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole (CID 118385226) is 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole is C[C@@H]1O[C@H](Cc2[nH]ncc2[N+](=O)[O-])CC[C@@H](N=[N+]=[N-])[C@@H]1F.
What is the InChIKey of 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
The InChIKey is LQZUBKVWZQUGNU-LITAXDCLSA-N. The full InChI is InChI=1S/C11H15FN6O3/c1-6-11(12)8(16-17-13)3-2-7(21-6)4-9-10(18(19)20)5-14-15-9/h5-8,11H,2-4H2,1H3,(H,14,15)/t6-,7-,8+,11+/m0/s1.
What are the key properties of 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole has a molecular weight of 298.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,5R,6S,7S)-5-azido-6-fluoro-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 118385226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).