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

C12H14N2O3 — CID 79084519

IUPAC5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid
SMILESCc1cc(C)n(C(C)c2ccc(C(=O)O)o2)n1
InChIInChI=1S/C12H14N2O3/c1-7-6-8(2)14(13-7)9(3)10-4-5-11(17-10)12(15)16/h4-6,9H,1-3H3,(H,15,16)
InChIKeyANXGCTVYGIFZED-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.40
Rot. Bonds3

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

5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid (PubChem CID 79084519) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid
PubChem CID79084519
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid
SMILESCc1cc(C)n(C(C)c2ccc(C(=O)O)o2)n1
InChIInChI=1S/C12H14N2O3/c1-7-6-8(2)14(13-7)9(3)10-4-5-11(17-10)12(15)16/h4-6,9H,1-3H3,(H,15,16)
InChIKeyANXGCTVYGIFZED-UHFFFAOYSA-N
XLogP2.40
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid (CID 79084519) is 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid is Cc1cc(C)n(C(C)c2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid?
The InChIKey is ANXGCTVYGIFZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-6-8(2)14(13-7)9(3)10-4-5-11(17-10)12(15)16/h4-6,9H,1-3H3,(H,15,16).
What are the key properties of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid?
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79084519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).