[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate

C12H16BrN3O5 — CID 125490101

IUPAC[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H](c2c([N+](=O)[O-])cnn2C)CC[C@@H]1Br
InChIInChI=1S/C12H16BrN3O5/c1-7(17)21-11-6-20-10(4-3-8(11)13)12-9(16(18)19)5-14-15(12)2/h5,8,10-11H,3-4,6H2,1-2H3/t8-,10-,11-/m0/s1
InChIKeyQQTKVDJXNWXPOG-LSJOCFKGSA-N
MW362.18 g/mol
LogP1.88
Rot. Bonds3

About [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate

[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate (PubChem CID 125490101) has the molecular formula C12H16BrN3O5 and a molecular weight of 362.18 g/mol. Its IUPAC name is [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate
PubChem CID125490101
Molecular FormulaC12H16BrN3O5
Molecular Weight362.18 g/mol
Exact Mass361.03
IUPAC Name[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H](c2c([N+](=O)[O-])cnn2C)CC[C@@H]1Br
InChIInChI=1S/C12H16BrN3O5/c1-7(17)21-11-6-20-10(4-3-8(11)13)12-9(16(18)19)5-14-15(12)2/h5,8,10-11H,3-4,6H2,1-2H3/t8-,10-,11-/m0/s1
InChIKeyQQTKVDJXNWXPOG-LSJOCFKGSA-N
XLogP1.88
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate?
The IUPAC name of [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate (CID 125490101) is [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate?
The canonical SMILES for [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate is CC(=O)O[C@H]1CO[C@H](c2c([N+](=O)[O-])cnn2C)CC[C@@H]1Br.
What is the InChIKey of [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate?
The InChIKey is QQTKVDJXNWXPOG-LSJOCFKGSA-N. The full InChI is InChI=1S/C12H16BrN3O5/c1-7(17)21-11-6-20-10(4-3-8(11)13)12-9(16(18)19)5-14-15(12)2/h5,8,10-11H,3-4,6H2,1-2H3/t8-,10-,11-/m0/s1.
What are the key properties of [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate?
[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate has a molecular weight of 362.18 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate is sourced from PubChem (CID 125490101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).