1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid

C9H12N2O5 — CID 547077

IUPAC1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid
SMILESCOCCn1nc(C(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C9H12N2O5/c1-5-6(8(12)13)7(9(14)15)10-11(5)3-4-16-2/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyBOGCTUCZHMGIMG-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.23
Rot. Bonds5

About 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid

1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid (PubChem CID 547077) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid
PubChem CID547077
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid
SMILESCOCCn1nc(C(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C9H12N2O5/c1-5-6(8(12)13)7(9(14)15)10-11(5)3-4-16-2/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyBOGCTUCZHMGIMG-UHFFFAOYSA-N
XLogP0.23
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid?
The IUPAC name of 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid (CID 547077) is 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid?
The canonical SMILES for 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid is COCCn1nc(C(=O)O)c(C(=O)O)c1C.
What is the InChIKey of 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid?
The InChIKey is BOGCTUCZHMGIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-5-6(8(12)13)7(9(14)15)10-11(5)3-4-16-2/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid?
1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid has a molecular weight of 228.20 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid is sourced from PubChem (CID 547077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).