1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid

C8H8N6O3 — CID 66290982

IUPAC1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1cn[nH]c1
InChIInChI=1S/C8H8N6O3/c15-7(11-5-1-9-10-2-5)4-14-3-6(8(16)17)12-13-14/h1-3H,4H2,(H,9,10)(H,11,15)(H,16,17)
InChIKeyZBVPQDWFUOPWBF-UHFFFAOYSA-N
MW236.19 g/mol
LogP-0.66
Rot. Bonds4

About 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 66290982) has the molecular formula C8H8N6O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid
PubChem CID66290982
Molecular FormulaC8H8N6O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Name1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1cn[nH]c1
InChIInChI=1S/C8H8N6O3/c15-7(11-5-1-9-10-2-5)4-14-3-6(8(16)17)12-13-14/h1-3H,4H2,(H,9,10)(H,11,15)(H,16,17)
InChIKeyZBVPQDWFUOPWBF-UHFFFAOYSA-N
XLogP-0.66
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-acetamidotriazol-1-yl)-N-(1H-pyrazol-4-yl)acetamide
CID 112525060
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66287862
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289113
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
2-hydroxy-N-(1H-pyrazol-4-yl)acetamide
CID 83815139
1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289937
1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289742
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289946
1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 62060883
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
1H-pyrazol-4-ylcarbamic acid
CID 66846919

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid (CID 66290982) is 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)Nc1cn[nH]c1.
What is the InChIKey of 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is ZBVPQDWFUOPWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O3/c15-7(11-5-1-9-10-2-5)4-14-3-6(8(16)17)12-13-14/h1-3H,4H2,(H,9,10)(H,11,15)(H,16,17).
What are the key properties of 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 236.19 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66290982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).