3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid

C12H12N2O5 — CID 81497778

IUPAC3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCCOC(=O)c1cnn(Cc2ccoc2C(=O)O)c1
InChIInChI=1S/C12H12N2O5/c1-2-18-12(17)9-5-13-14(7-9)6-8-3-4-19-10(8)11(15)16/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyYFCGOCNCKNPVAX-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.40
Rot. Bonds5

About 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid

3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 81497778) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID81497778
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESCCOC(=O)c1cnn(Cc2ccoc2C(=O)O)c1
InChIInChI=1S/C12H12N2O5/c1-2-18-12(17)9-5-13-14(7-9)6-8-3-4-19-10(8)11(15)16/h3-5,7H,2,6H2,1H3,(H,15,16)
InChIKeyYFCGOCNCKNPVAX-UHFFFAOYSA-N
XLogP1.40
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107347740
ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107905461
ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate
CID 156826523
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 81499103
ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxylate
CID 79969271
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid (CID 81497778) is 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid is CCOC(=O)c1cnn(Cc2ccoc2C(=O)O)c1.
What is the InChIKey of 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is YFCGOCNCKNPVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-18-12(17)9-5-13-14(7-9)6-8-3-4-19-10(8)11(15)16/h3-5,7H,2,6H2,1H3,(H,15,16).
What are the key properties of 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid?
3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 81497778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).