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

C15H17ClN6O4 — CID 67456430

IUPACtert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1.Cl
InChIInChI=1S/C15H16N6O4.ClH/c1-15(2,3)25-14(23)24-10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20;/h4-9,18H,1-3H3;1H
InChIKeySSQZKPZMCBEFFF-UHFFFAOYSA-N
MW380.79 g/mol
LogP1.88
Rot. Bonds3

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

tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride (PubChem CID 67456430) has the molecular formula C15H17ClN6O4 and a molecular weight of 380.79 g/mol. Its IUPAC name is tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride.

Molecular Properties

Compound Nametert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride
PubChem CID67456430
Molecular FormulaC15H17ClN6O4
Molecular Weight380.79 g/mol
Exact Mass380.10
IUPAC Nametert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1.Cl
InChIInChI=1S/C15H16N6O4.ClH/c1-15(2,3)25-14(23)24-10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20;/h4-9,18H,1-3H3;1H
InChIKeySSQZKPZMCBEFFF-UHFFFAOYSA-N
XLogP1.88
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
The IUPAC name of tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride (CID 67456430) is tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride.
What is the SMILES notation for tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
The canonical SMILES for tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride is CC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1.Cl.
What is the InChIKey of tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
The InChIKey is SSQZKPZMCBEFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O4.ClH/c1-15(2,3)25-14(23)24-10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20;/h4-9,18H,1-3H3;1H.
What are the key properties of tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride has a molecular weight of 380.79 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride is sourced from PubChem (CID 67456430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).