5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid

C12H12N2O4 — CID 97034379

IUPAC5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid
SMILESCCn1nc(C(=O)c2ccc(C(=O)O)o2)cc1C
InChIInChI=1S/C12H12N2O4/c1-3-14-7(2)6-8(13-14)11(15)9-4-5-10(18-9)12(16)17/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyXOPJIENLTXXWDA-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.73
Rot. Bonds4

About 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid

5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid (PubChem CID 97034379) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid
PubChem CID97034379
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid
SMILESCCn1nc(C(=O)c2ccc(C(=O)O)o2)cc1C
InChIInChI=1S/C12H12N2O4/c1-3-14-7(2)6-8(13-14)11(15)9-4-5-10(18-9)12(16)17/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyXOPJIENLTXXWDA-UHFFFAOYSA-N
XLogP1.73
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid (CID 97034379) is 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid is CCn1nc(C(=O)c2ccc(C(=O)O)o2)cc1C.
What is the InChIKey of 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid?
The InChIKey is XOPJIENLTXXWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-14-7(2)6-8(13-14)11(15)9-4-5-10(18-9)12(16)17/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid?
5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyl-5-methylpyrazole-3-carbonyl)furan-2-carboxylic acid is sourced from PubChem (CID 97034379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).