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

C10H9N3O5 — CID 79083741

IUPAC5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)n1ccc([N+](=O)[O-])n1
InChIInChI=1S/C10H9N3O5/c1-6(7-2-3-8(18-7)10(14)15)12-5-4-9(11-12)13(16)17/h2-6H,1H3,(H,14,15)
InChIKeyHLKQHYWJNZSTMT-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.69
Rot. Bonds4

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

5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid (PubChem CID 79083741) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is 5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
PubChem CID79083741
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Name5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)n1ccc([N+](=O)[O-])n1
InChIInChI=1S/C10H9N3O5/c1-6(7-2-3-8(18-7)10(14)15)12-5-4-9(11-12)13(16)17/h2-6H,1H3,(H,14,15)
InChIKeyHLKQHYWJNZSTMT-UHFFFAOYSA-N
XLogP1.69
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.69
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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Related Compounds

5-[1-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
CID 114253245
(2S)-2-(3-nitropyrazol-1-yl)propanoic acid
CID 107427687
1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one
CID 62025115
2-(3-nitropyrazol-1-yl)pentan-3-one
CID 64868446
2-(3-nitropyrazol-1-yl)-2-phenylacetic acid
CID 61176232
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid
CID 79084519
methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate
CID 79084342
methyl 5-[1-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]furan-2-carboxylate
CID 79085827
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698
(3-nitropyrazol-1-yl)-phenylmethanone
CID 700133
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid (CID 79083741) is 5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)n1ccc([N+](=O)[O-])n1.
What is the InChIKey of 5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid?
The InChIKey is HLKQHYWJNZSTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c1-6(7-2-3-8(18-7)10(14)15)12-5-4-9(11-12)13(16)17/h2-6H,1H3,(H,14,15).
What are the key properties of 5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid?
5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79083741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).