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

C17H17ClN6O4 — CID 67456758

IUPACtert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3cnc(C#N)c3)c2=O)nc1.Cl
InChIInChI=1S/C17H16N6O4.ClH/c1-17(2,3)27-16(25)26-12-4-5-14(19-7-12)23-15(24)13(8-21-23)22-9-11(6-18)20-10-22;/h4-5,7-10,21H,1-3H3;1H
InChIKeyIYBACQIEHDGEEX-UHFFFAOYSA-N
MW404.81 g/mol
LogP2.35
Rot. Bonds3

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

tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride (PubChem CID 67456758) has the molecular formula C17H17ClN6O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride.

Molecular Properties

Compound Nametert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride
PubChem CID67456758
Molecular FormulaC17H17ClN6O4
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC Nametert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3cnc(C#N)c3)c2=O)nc1.Cl
InChIInChI=1S/C17H16N6O4.ClH/c1-17(2,3)27-16(25)26-12-4-5-14(19-7-12)23-15(24)13(8-21-23)22-9-11(6-18)20-10-22;/h4-5,7-10,21H,1-3H3;1H
InChIKeyIYBACQIEHDGEEX-UHFFFAOYSA-N
XLogP2.35
TPSA127.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
The IUPAC name of tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride (CID 67456758) is tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride.
What is the SMILES notation for tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
The canonical SMILES for tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride is CC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3cnc(C#N)c3)c2=O)nc1.Cl.
What is the InChIKey of tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
The InChIKey is IYBACQIEHDGEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4.ClH/c1-17(2,3)27-16(25)26-12-4-5-14(19-7-12)23-15(24)13(8-21-23)22-9-11(6-18)20-10-22;/h4-5,7-10,21H,1-3H3;1H.
What are the key properties of tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride has a molecular weight of 404.81 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [6-[4-(4-cyanoimidazol-1-yl)-3-oxo-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride is sourced from PubChem (CID 67456758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).