5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid

C11H12N2O4 — CID 106946362

IUPAC5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid
SMILESCc1nn(C)cc1C(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N2O4/c1-6-7(5-13(2)12-6)10(14)8-3-4-9(17-8)11(15)16/h3-5,10,14H,1-2H3,(H,15,16)
InChIKeyLHYRYPUOCOVKON-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.10
Rot. Bonds3

About 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid

5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid (PubChem CID 106946362) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid
PubChem CID106946362
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid
SMILESCc1nn(C)cc1C(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N2O4/c1-6-7(5-13(2)12-6)10(14)8-3-4-9(17-8)11(15)16/h3-5,10,14H,1-2H3,(H,15,16)
InChIKeyLHYRYPUOCOVKON-UHFFFAOYSA-N
XLogP1.10
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[hydroxy-(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]furan-2-carboxylic acid
CID 106946225
(1,3-dimethylpyrazol-4-yl)-(furan-2-yl)methanol
CID 83090044
5-[(1,3-dimethylpyrazol-4-yl)carbamoyl]furan-2-carboxylic acid
CID 102806931
5-[hydroxy-(4-methylthiadiazol-5-yl)methyl]furan-2-carboxylic acid
CID 106947311
(1,3-dimethylpyrazol-4-yl)-(4-methylphenyl)methanol
CID 83090741
5-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]furan-2-carboxylic acid
CID 115991264
5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947428
(7-chloro-1-benzofuran-2-yl)-(1,3-dimethylpyrazol-4-yl)methanol
CID 114724689
1-(1,3-dimethylpyrazol-4-yl)-2-(4-ethylphenyl)ethanol
CID 83091670
(4-tert-butylphenyl)-(1,3-dimethylpyrazol-4-yl)methanol
CID 83092098
5-[(5-chlorofuran-2-yl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947249
(3R)-3-amino-3-(1,3-dimethylpyrazol-4-yl)propanoic acid
CID 83089212

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid (CID 106946362) is 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid is Cc1nn(C)cc1C(O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid?
The InChIKey is LHYRYPUOCOVKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-6-7(5-13(2)12-6)10(14)8-3-4-9(17-8)11(15)16/h3-5,10,14H,1-2H3,(H,15,16).
What are the key properties of 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid?
5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106946362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).