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

C11H9ClN6O4 — CID 67456812

IUPAC[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride
SMILESCl.O=C(O)Oc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1
InChIInChI=1S/C11H8N6O4.ClH/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);1H
InChIKeyKKTGNVUURJOYHM-UHFFFAOYSA-N
MW324.68 g/mol
LogP0.62
Rot. Bonds3

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

[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride (PubChem CID 67456812) has the molecular formula C11H9ClN6O4 and a molecular weight of 324.68 g/mol. Its IUPAC name is [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride
PubChem CID67456812
Molecular FormulaC11H9ClN6O4
Molecular Weight324.68 g/mol
Exact Mass324.04
IUPAC Name[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride
SMILESCl.O=C(O)Oc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1
InChIInChI=1S/C11H8N6O4.ClH/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);1H
InChIKeyKKTGNVUURJOYHM-UHFFFAOYSA-N
XLogP0.62
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 50.62
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;hydrochloride?
The IUPAC name of [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride (CID 67456812) is [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride is Cl.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;hydrochloride?
The InChIKey is KKTGNVUURJOYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O4.ClH/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);1H.
What are the key properties of [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride?
[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride has a molecular weight of 324.68 g/mol, XLogP of 0.62, 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;hydrochloride is sourced from PubChem (CID 67456812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).