1H-pyrazole-4,5-dicarboxylate

C5H2N2O4-2 — CID 19757499

IUPAC1H-pyrazole-4,5-dicarboxylate
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)/p-2
InChIKeyIKTPUTARUKSCDG-UHFFFAOYSA-L
MW154.08 g/mol
LogP-2.86
Rot. Bonds2

About 1H-pyrazole-4,5-dicarboxylate

1H-pyrazole-4,5-dicarboxylate (PubChem CID 19757499) has the molecular formula C5H2N2O4-2 and a molecular weight of 154.08 g/mol. Its IUPAC name is 1H-pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Name1H-pyrazole-4,5-dicarboxylate
PubChem CID19757499
Molecular FormulaC5H2N2O4-2
Molecular Weight154.08 g/mol
Exact Mass154.00
IUPAC Name1H-pyrazole-4,5-dicarboxylate
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)/p-2
InChIKeyIKTPUTARUKSCDG-UHFFFAOYSA-L
XLogP-2.86
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.08
LogP ≤ 5-2.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1H-pyrazole-4,5-dicarboxylic acid
CID 3998064
iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)
CID 158208821
4-carbamoyl-1H-pyrazole-5-carboxylic acid
CID 152609606
5-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylate
CID 6957868
5-amino-1H-pyrazole-4-carbothioic S-acid
CID 117213718
5-hydroxy-4-oxo-1H-pyridazine-6-carboxylic acid
CID 54707064
4-amino-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 63107047
phosphanyl 5-amino-1H-pyrazole-4-carboxylate
CID 90304947
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
4-methyl-1H-pyrazole-5-carboxamide
CID 19376020
(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
CID 117218916
4-amino-N-pentan-3-yl-1H-pyrazole-5-carboxamide
CID 63106670

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole-4,5-dicarboxylate?
The IUPAC name of 1H-pyrazole-4,5-dicarboxylate (CID 19757499) is 1H-pyrazole-4,5-dicarboxylate.
What is the SMILES notation for 1H-pyrazole-4,5-dicarboxylate?
The canonical SMILES for 1H-pyrazole-4,5-dicarboxylate is O=C([O-])c1cn[nH]c1C(=O)[O-].
What is the InChIKey of 1H-pyrazole-4,5-dicarboxylate?
The InChIKey is IKTPUTARUKSCDG-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 1H-pyrazole-4,5-dicarboxylate?
1H-pyrazole-4,5-dicarboxylate has a molecular weight of 154.08 g/mol, XLogP of -2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 19757499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).