5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one

C16H13F3N4O4 — CID 155523445

IUPAC5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one
SMILESCc1c(C)n2cc([N+](=O)[O-])nc2c(=O)n1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H13F3N4O4/c1-9-10(2)22(15(24)14-20-13(23(25)26)8-21(9)14)7-11-5-3-4-6-12(11)27-16(17,18)19/h3-6,8H,7H2,1-2H3
InChIKeyYYLCMDKXRBNXON-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.97
Rot. Bonds4

About 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one

5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one (PubChem CID 155523445) has the molecular formula C16H13F3N4O4 and a molecular weight of 382.30 g/mol. Its IUPAC name is 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one.

Molecular Properties

Compound Name5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one
PubChem CID155523445
Molecular FormulaC16H13F3N4O4
Molecular Weight382.30 g/mol
Exact Mass382.09
IUPAC Name5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one
SMILESCc1c(C)n2cc([N+](=O)[O-])nc2c(=O)n1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H13F3N4O4/c1-9-10(2)22(15(24)14-20-13(23(25)26)8-21(9)14)7-11-5-3-4-6-12(11)27-16(17,18)19/h3-6,8H,7H2,1-2H3
InChIKeyYYLCMDKXRBNXON-UHFFFAOYSA-N
XLogP2.97
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one?
The IUPAC name of 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one (CID 155523445) is 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one.
What is the SMILES notation for 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one?
The canonical SMILES for 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one is Cc1c(C)n2cc([N+](=O)[O-])nc2c(=O)n1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one?
The InChIKey is YYLCMDKXRBNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4/c1-9-10(2)22(15(24)14-20-13(23(25)26)8-21(9)14)7-11-5-3-4-6-12(11)27-16(17,18)19/h3-6,8H,7H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one?
5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one has a molecular weight of 382.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-nitro-7-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-8-one is sourced from PubChem (CID 155523445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).