tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

C13H17F3N4O3 — CID 76849815

IUPACtert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nc(NC=O)c2C1
InChIInChI=1S/C13H17F3N4O3/c1-12(2,3)23-11(22)19-4-5-20-8(6-19)9(17-7-21)18-10(20)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,21)
InChIKeyPPOGJFADTOUWII-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 76849815) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID76849815
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Nametert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nc(NC=O)c2C1
InChIInChI=1S/C13H17F3N4O3/c1-12(2,3)23-11(22)19-4-5-20-8(6-19)9(17-7-21)18-10(20)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,21)
InChIKeyPPOGJFADTOUWII-UHFFFAOYSA-N
XLogP2.22
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 76849815) is tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nc(NC=O)c2C1.
What is the InChIKey of tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is PPOGJFADTOUWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-12(2,3)23-11(22)19-4-5-20-8(6-19)9(17-7-21)18-10(20)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 334.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-formamido-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 76849815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).