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

C12H18N6O4 — CID 118385111

IUPAC5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole
SMILESCO[C@@H]1[C@H](C)O[C@H](Cc2[nH]ncc2[N+](=O)[O-])CC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H18N6O4/c1-7-12(21-2)9(16-17-13)4-3-8(22-7)5-10-11(18(19)20)6-14-15-10/h6-9,12H,3-5H2,1-2H3,(H,14,15)/t7-,8-,9+,12+/m0/s1
InChIKeyRHZMCIPGICEOBZ-APOZVJGGSA-N
MW310.31 g/mol
LogP2.12
Rot. Bonds5

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

5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole (PubChem CID 118385111) has the molecular formula C12H18N6O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole
PubChem CID118385111
Molecular FormulaC12H18N6O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole
SMILESCO[C@@H]1[C@H](C)O[C@H](Cc2[nH]ncc2[N+](=O)[O-])CC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C12H18N6O4/c1-7-12(21-2)9(16-17-13)4-3-8(22-7)5-10-11(18(19)20)6-14-15-10/h6-9,12H,3-5H2,1-2H3,(H,14,15)/t7-,8-,9+,12+/m0/s1
InChIKeyRHZMCIPGICEOBZ-APOZVJGGSA-N
XLogP2.12
TPSA139.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole (CID 118385111) is 5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole is CO[C@@H]1[C@H](C)O[C@H](Cc2[nH]ncc2[N+](=O)[O-])CC[C@H]1N=[N+]=[N-].
What is the InChIKey of 5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
The InChIKey is RHZMCIPGICEOBZ-APOZVJGGSA-N. The full InChI is InChI=1S/C12H18N6O4/c1-7-12(21-2)9(16-17-13)4-3-8(22-7)5-10-11(18(19)20)6-14-15-10/h6-9,12H,3-5H2,1-2H3,(H,14,15)/t7-,8-,9+,12+/m0/s1.
What are the key properties of 5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole has a molecular weight of 310.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,5R,6S,7S)-5-azido-6-methoxy-7-methyloxepan-2-yl]methyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 118385111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).