3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid

C6H5N5O3 — CID 107410338

IUPAC3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-n2cn[nH]c2=O)n[nH]1
InChIInChI=1S/C6H5N5O3/c12-5(13)3-1-4(9-8-3)11-2-7-10-6(11)14/h1-2H,(H,8,9)(H,10,14)(H,12,13)
InChIKeySBTJFSKMIJXUHI-UHFFFAOYSA-N
MW195.14 g/mol
LogP-1.02
Rot. Bonds2

About 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid

3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 107410338) has the molecular formula C6H5N5O3 and a molecular weight of 195.14 g/mol. Its IUPAC name is 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID107410338
Molecular FormulaC6H5N5O3
Molecular Weight195.14 g/mol
Exact Mass195.04
IUPAC Name3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-n2cn[nH]c2=O)n[nH]1
InChIInChI=1S/C6H5N5O3/c12-5(13)3-1-4(9-8-3)11-2-7-10-6(11)14/h1-2H,(H,8,9)(H,10,14)(H,12,13)
InChIKeySBTJFSKMIJXUHI-UHFFFAOYSA-N
XLogP-1.02
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid
CID 107410267
5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410293
3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid
CID 107410226
3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410306
2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid
CID 107410233
4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one
CID 107410589
3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid
CID 64527897
gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate
CID 23730641
4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410736
4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410568
4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 107612864
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid (CID 107410338) is 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-n2cn[nH]c2=O)n[nH]1.
What is the InChIKey of 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is SBTJFSKMIJXUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O3/c12-5(13)3-1-4(9-8-3)11-2-7-10-6(11)14/h1-2H,(H,8,9)(H,10,14)(H,12,13).
What are the key properties of 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid?
3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 195.14 g/mol, XLogP of -1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 107410338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).