5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid

C9H10BrN3O5 — CID 62299599

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(Cn2cc(Br)c([N+](=O)[O-])n2)O1
InChIInChI=1S/C9H10BrN3O5/c10-6-4-12(11-8(6)13(16)17)3-5-1-2-7(18-5)9(14)15/h4-5,7H,1-3H2,(H,14,15)
InChIKeyWQNZFESWGKYWMA-UHFFFAOYSA-N
MW320.10 g/mol
LogP1.19
Rot. Bonds4

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 62299599) has the molecular formula C9H10BrN3O5 and a molecular weight of 320.10 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID62299599
Molecular FormulaC9H10BrN3O5
Molecular Weight320.10 g/mol
Exact Mass318.98
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(Cn2cc(Br)c([N+](=O)[O-])n2)O1
InChIInChI=1S/C9H10BrN3O5/c10-6-4-12(11-8(6)13(16)17)3-5-1-2-7(18-5)9(14)15/h4-5,7H,1-3H2,(H,14,15)
InChIKeyWQNZFESWGKYWMA-UHFFFAOYSA-N
XLogP1.19
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.10
LogP ≤ 51.19
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 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid (CID 62299599) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(Cn2cc(Br)c([N+](=O)[O-])n2)O1.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is WQNZFESWGKYWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O5/c10-6-4-12(11-8(6)13(16)17)3-5-1-2-7(18-5)9(14)15/h4-5,7H,1-3H2,(H,14,15).
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 320.10 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62299599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).