[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate

C11H8N6O4 — CID 67456435

IUPAC[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1
InChIInChI=1S/C11H8N6O4/c18-10-8(16-4-3-13-15-16)6-14-17(10)9-2-1-7(5-12-9)21-11(19)20/h1-6,14H,(H,19,20)
InChIKeyCTZCRAXFGQHZEG-UHFFFAOYSA-N
MW288.22 g/mol
LogP0.20
Rot. Bonds3

About [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate

[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate (PubChem CID 67456435) has the molecular formula C11H8N6O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate
PubChem CID67456435
Molecular FormulaC11H8N6O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1
InChIInChI=1S/C11H8N6O4/c18-10-8(16-4-3-13-15-16)6-14-17(10)9-2-1-7(5-12-9)21-11(19)20/h1-6,14H,(H,19,20)
InChIKeyCTZCRAXFGQHZEG-UHFFFAOYSA-N
XLogP0.20
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate?
The IUPAC name of [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate (CID 67456435) is [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate?
The canonical SMILES for [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate is O=C(O)Oc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1.
What is the InChIKey of [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate?
The InChIKey is CTZCRAXFGQHZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O4/c18-10-8(16-4-3-13-15-16)6-14-17(10)9-2-1-7(5-12-9)21-11(19)20/h1-6,14H,(H,19,20).
What are the key properties of [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate?
[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate has a molecular weight of 288.22 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67456435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).