(5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one

C7H8N4O4 — CID 66895029

IUPAC(5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC[C@@H](Cn2ccc([N+](=O)[O-])n2)O1
InChIInChI=1S/C7H8N4O4/c12-7-8-3-5(15-7)4-10-2-1-6(9-10)11(13)14/h1-2,5H,3-4H2,(H,8,12)/t5-/m0/s1
InChIKeyYBZXVLQTVQQRGN-YFKPBYRVSA-N
MW212.16 g/mol
LogP-0.10
Rot. Bonds3

About (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one

(5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 66895029) has the molecular formula C7H8N4O4 and a molecular weight of 212.16 g/mol. Its IUPAC name is (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID66895029
Molecular FormulaC7H8N4O4
Molecular Weight212.16 g/mol
Exact Mass212.05
IUPAC Name(5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC[C@@H](Cn2ccc([N+](=O)[O-])n2)O1
InChIInChI=1S/C7H8N4O4/c12-7-8-3-5(15-7)4-10-2-1-6(9-10)11(13)14/h1-2,5H,3-4H2,(H,8,12)/t5-/m0/s1
InChIKeyYBZXVLQTVQQRGN-YFKPBYRVSA-N
XLogP-0.10
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 66895029) is (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one is O=C1NC[C@@H](Cn2ccc([N+](=O)[O-])n2)O1.
What is the InChIKey of (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is YBZXVLQTVQQRGN-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H8N4O4/c12-7-8-3-5(15-7)4-10-2-1-6(9-10)11(13)14/h1-2,5H,3-4H2,(H,8,12)/t5-/m0/s1.
What are the key properties of (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one?
(5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 212.16 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3-nitropyrazol-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 66895029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).