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

C16H18ClN5O4 — CID 67457351

IUPACtert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3ccnc3)c2=O)nc1.Cl
InChIInChI=1S/C16H17N5O4.ClH/c1-16(2,3)25-15(23)24-11-4-5-13(18-8-11)21-14(22)12(9-19-21)20-7-6-17-10-20;/h4-10,19H,1-3H3;1H
InChIKeyJOZARLBUJCYTDN-UHFFFAOYSA-N
MW379.80 g/mol
LogP2.48
Rot. Bonds3

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

tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride (PubChem CID 67457351) has the molecular formula C16H18ClN5O4 and a molecular weight of 379.80 g/mol. Its IUPAC name is tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride.

Molecular Properties

Compound Nametert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride
PubChem CID67457351
Molecular FormulaC16H18ClN5O4
Molecular Weight379.80 g/mol
Exact Mass379.10
IUPAC Nametert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3ccnc3)c2=O)nc1.Cl
InChIInChI=1S/C16H17N5O4.ClH/c1-16(2,3)25-15(23)24-11-4-5-13(18-8-11)21-14(22)12(9-19-21)20-7-6-17-10-20;/h4-10,19H,1-3H3;1H
InChIKeyJOZARLBUJCYTDN-UHFFFAOYSA-N
XLogP2.48
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride?
The IUPAC name of tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride (CID 67457351) is tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride.
What is the SMILES notation for tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride?
The canonical SMILES for tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride is CC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3ccnc3)c2=O)nc1.Cl.
What is the InChIKey of tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride?
The InChIKey is JOZARLBUJCYTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4.ClH/c1-16(2,3)25-15(23)24-11-4-5-13(18-8-11)21-14(22)12(9-19-21)20-7-6-17-10-20;/h4-10,19H,1-3H3;1H.
What are the key properties of tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride?
tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride has a molecular weight of 379.80 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [6-(4-imidazol-1-yl-3-oxo-1H-pyrazol-2-yl)-3-pyridinyl] carbonate;hydrochloride is sourced from PubChem (CID 67457351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).