5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid

C12H14N2O3 — CID 43620933

IUPAC5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(C)n(Cc2cc(C)c(C(=O)O)o2)n1
InChIInChI=1S/C12H14N2O3/c1-7-4-10(17-11(7)12(15)16)6-14-9(3)5-8(2)13-14/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyGGJBKJAGUCJNHT-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.15
Rot. Bonds3

About 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid

5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 43620933) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID43620933
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(C)n(Cc2cc(C)c(C(=O)O)o2)n1
InChIInChI=1S/C12H14N2O3/c1-7-4-10(17-11(7)12(15)16)6-14-9(3)5-8(2)13-14/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyGGJBKJAGUCJNHT-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 61238146
3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 106548449
3-methyl-5-[(4-methylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 60873481
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 114393875
3-methyl-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carbohydrazide
CID 63581869
sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
CID 19616340
[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methylfuran-3-yl]methanamine
CID 62448147
3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
CID 63002732
N-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
CID 55072792
3-methyl-5-[(2-propan-2-ylimidazol-1-yl)methyl]furan-2-carboxylic acid
CID 43620966
3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid
CID 62968587
5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 107223516

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid (CID 43620933) is 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(C)n(Cc2cc(C)c(C(=O)O)o2)n1.
What is the InChIKey of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is GGJBKJAGUCJNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-4-10(17-11(7)12(15)16)6-14-9(3)5-8(2)13-14/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43620933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).