[(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate

C14H12IN3O5 — CID 126655666

IUPAC[(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1COC[C@@H]1n1ccc(I)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12IN3O5/c15-13-5-6-17(16-13)11-7-22-8-12(11)23-14(19)9-1-3-10(4-2-9)18(20)21/h1-6,11-12H,7-8H2/t11-,12+/m0/s1
InChIKeyMEEGHZVFIZRBAA-NWDGAFQWSA-N
MW429.17 g/mol
LogP2.19
Rot. Bonds4

About [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate

[(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate (PubChem CID 126655666) has the molecular formula C14H12IN3O5 and a molecular weight of 429.17 g/mol. Its IUPAC name is [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate
PubChem CID126655666
Molecular FormulaC14H12IN3O5
Molecular Weight429.17 g/mol
Exact Mass428.98
IUPAC Name[(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate
SMILESO=C(O[C@@H]1COC[C@@H]1n1ccc(I)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12IN3O5/c15-13-5-6-17(16-13)11-7-22-8-12(11)23-14(19)9-1-3-10(4-2-9)18(20)21/h1-6,11-12H,7-8H2/t11-,12+/m0/s1
InChIKeyMEEGHZVFIZRBAA-NWDGAFQWSA-N
XLogP2.19
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate (CID 126655666) is [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate is O=C(O[C@@H]1COC[C@@H]1n1ccc(I)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate?
The InChIKey is MEEGHZVFIZRBAA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H12IN3O5/c15-13-5-6-17(16-13)11-7-22-8-12(11)23-14(19)9-1-3-10(4-2-9)18(20)21/h1-6,11-12H,7-8H2/t11-,12+/m0/s1.
What are the key properties of [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate?
[(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate has a molecular weight of 429.17 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 126655666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).