5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid

C11H11N3O5 — CID 114253245

IUPAC5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])nn1C(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H11N3O5/c1-6-5-10(14(17)18)12-13(6)7(2)8-3-4-9(19-8)11(15)16/h3-5,7H,1-2H3,(H,15,16)
InChIKeyJMXXCXOHOOYXQU-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.00
Rot. Bonds4

About 5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid

5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid (PubChem CID 114253245) has the molecular formula C11H11N3O5 and a molecular weight of 265.23 g/mol. Its IUPAC name is 5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
PubChem CID114253245
Molecular FormulaC11H11N3O5
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Name5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])nn1C(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H11N3O5/c1-6-5-10(14(17)18)12-13(6)7(2)8-3-4-9(19-8)11(15)16/h3-5,7H,1-2H3,(H,15,16)
InChIKeyJMXXCXOHOOYXQU-UHFFFAOYSA-N
XLogP2.00
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.00
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-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid (CID 114253245) is 5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid is Cc1cc([N+](=O)[O-])nn1C(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid?
The InChIKey is JMXXCXOHOOYXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c1-6-5-10(14(17)18)12-13(6)7(2)8-3-4-9(19-8)11(15)16/h3-5,7H,1-2H3,(H,15,16).
What are the key properties of 5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid?
5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 114253245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).