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

C17H17ClF3N5O4 — CID 67457070

IUPACtert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)nc1.Cl
InChIInChI=1S/C17H16F3N5O4.ClH/c1-16(2,3)29-15(27)28-10-4-5-13(21-6-10)25-14(26)11(7-23-25)24-8-12(22-9-24)17(18,19)20;/h4-9,23H,1-3H3;1H
InChIKeyRDOXFSDHGGDLOA-UHFFFAOYSA-N
MW447.80 g/mol
LogP3.50
Rot. Bonds3

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

tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride (PubChem CID 67457070) has the molecular formula C17H17ClF3N5O4 and a molecular weight of 447.80 g/mol. Its IUPAC name is tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride.

Molecular Properties

Compound Nametert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride
PubChem CID67457070
Molecular FormulaC17H17ClF3N5O4
Molecular Weight447.80 g/mol
Exact Mass447.09
IUPAC Nametert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)nc1.Cl
InChIInChI=1S/C17H16F3N5O4.ClH/c1-16(2,3)29-15(27)28-10-4-5-13(21-6-10)25-14(26)11(7-23-25)24-8-12(22-9-24)17(18,19)20;/h4-9,23H,1-3H3;1H
InChIKeyRDOXFSDHGGDLOA-UHFFFAOYSA-N
XLogP3.50
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.80
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
The IUPAC name of tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride (CID 67457070) is tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride.
What is the SMILES notation for tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
The canonical SMILES for tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride is CC(C)(C)OC(=O)Oc1ccc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)nc1.Cl.
What is the InChIKey of tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
The InChIKey is RDOXFSDHGGDLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O4.ClH/c1-16(2,3)29-15(27)28-10-4-5-13(21-6-10)25-14(26)11(7-23-25)24-8-12(22-9-24)17(18,19)20;/h4-9,23H,1-3H3;1H.
What are the key properties of tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride?
tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride has a molecular weight of 447.80 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]-3-pyridinyl] carbonate;hydrochloride is sourced from PubChem (CID 67457070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).