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

C10H9N3O5 — CID 61176230

IUPAC3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cn2ccc([N+](=O)[O-])n2)oc1C(=O)O
InChIInChI=1S/C10H9N3O5/c1-6-4-7(18-9(6)10(14)15)5-12-3-2-8(11-12)13(16)17/h2-4H,5H2,1H3,(H,14,15)
InChIKeyZUKHKRGAJCKYPF-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.44
Rot. Bonds4

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

3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 61176230) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is 3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID61176230
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Name3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cn2ccc([N+](=O)[O-])n2)oc1C(=O)O
InChIInChI=1S/C10H9N3O5/c1-6-4-7(18-9(6)10(14)15)5-12-3-2-8(11-12)13(16)17/h2-4H,5H2,1H3,(H,14,15)
InChIKeyZUKHKRGAJCKYPF-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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 3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid (CID 61176230) is 3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid is Cc1cc(Cn2ccc([N+](=O)[O-])n2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is ZUKHKRGAJCKYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c1-6-4-7(18-9(6)10(14)15)5-12-3-2-8(11-12)13(16)17/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 61176230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).