1H-pyrazole-4,5-dicarboxylic acid

C5H4N2O4 — CID 3998064

IUPAC1H-pyrazole-4,5-dicarboxylic acid
SMILESO=C(O)c1cn[nH]c1C(=O)O
InChIInChI=1S/C5H4N2O4/c8-4(9)2-1-6-7-3(2)5(10)11/h1H,(H,6,7)(H,8,9)(H,10,11)
InChIKeyIKTPUTARUKSCDG-UHFFFAOYSA-N
MW156.10 g/mol
LogP-0.19
Rot. Bonds2

About 1H-pyrazole-4,5-dicarboxylic acid

1H-pyrazole-4,5-dicarboxylic acid (PubChem CID 3998064) has the molecular formula C5H4N2O4 and a molecular weight of 156.10 g/mol. Its IUPAC name is 1H-pyrazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1H-pyrazole-4,5-dicarboxylic acid
PubChem CID3998064
Molecular FormulaC5H4N2O4
Molecular Weight156.10 g/mol
Exact Mass156.02
IUPAC Name1H-pyrazole-4,5-dicarboxylic acid
SMILESO=C(O)c1cn[nH]c1C(=O)O
InChIInChI=1S/C5H4N2O4/c8-4(9)2-1-6-7-3(2)5(10)11/h1H,(H,6,7)(H,8,9)(H,10,11)
InChIKeyIKTPUTARUKSCDG-UHFFFAOYSA-N
XLogP-0.19
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1473086
3,4-dimethyl 1H-pyrazole-3,4-dicarboxylate
CID 268417
5-methyl-1H-pyrazole-4-carboxylic acid
CID 557600
4-iodo-1H-pyrazole-3-carboxylic acid
CID 1205612
4-Methylpyrazole-3-carboxylic acid
CID 5324580
1-methyl-1H-pyrazole-3,4-dicarboxylic acid
CID 12659064
3,4-diethyl 1H-pyrazole-3,4-dicarboxylate
CID 14505699
1H-Pyrazole-3-carboxylic acid, 4-(hydroxymethyl)-, ethyl ester
CID 12215085
4-Formyl-1H-pyrazole-3-carboxylic acid
CID 22478146
4-amino-1H-pyrazole-3-carboxylic acid
CID 22566198
4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 66878718
4-ethynyl-1H-pyrazole-5-carboxylic acid
CID 129802468

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole-4,5-dicarboxylic acid?
The IUPAC name of 1H-pyrazole-4,5-dicarboxylic acid (CID 3998064) is 1H-pyrazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1H-pyrazole-4,5-dicarboxylic acid?
The canonical SMILES for 1H-pyrazole-4,5-dicarboxylic acid is O=C(O)c1cn[nH]c1C(=O)O.
What is the InChIKey of 1H-pyrazole-4,5-dicarboxylic acid?
The InChIKey is IKTPUTARUKSCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4/c8-4(9)2-1-6-7-3(2)5(10)11/h1H,(H,6,7)(H,8,9)(H,10,11).
What are the key properties of 1H-pyrazole-4,5-dicarboxylic acid?
1H-pyrazole-4,5-dicarboxylic acid has a molecular weight of 156.10 g/mol, XLogP of -0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-4,5-dicarboxylic acid is sourced from PubChem (CID 3998064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).