2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one

C19H12F3N5O4 — CID 165412464

IUPAC2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one
SMILESO=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C19H12F3N5O4/c20-19(21,22)31-15-5-2-12(3-6-15)13-1-4-14(23-9-13)10-26-8-7-25-11-16(27(29)30)24-17(25)18(26)28/h1-9,11H,10H2
InChIKeyYGQBEUJUYKJJEB-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.41
Rot. Bonds5

About 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one

2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one (PubChem CID 165412464) has the molecular formula C19H12F3N5O4 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one.

Molecular Properties

Compound Name2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one
PubChem CID165412464
Molecular FormulaC19H12F3N5O4
Molecular Weight431.33 g/mol
Exact Mass431.08
IUPAC Name2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one
SMILESO=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C19H12F3N5O4/c20-19(21,22)31-15-5-2-12(3-6-15)13-1-4-14(23-9-13)10-26-8-7-25-11-16(27(29)30)24-17(25)18(26)28/h1-9,11H,10H2
InChIKeyYGQBEUJUYKJJEB-UHFFFAOYSA-N
XLogP3.41
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one?
The IUPAC name of 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one (CID 165412464) is 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one.
What is the SMILES notation for 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one?
The canonical SMILES for 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one is O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one?
The InChIKey is YGQBEUJUYKJJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O4/c20-19(21,22)31-15-5-2-12(3-6-15)13-1-4-14(23-9-13)10-26-8-7-25-11-16(27(29)30)24-17(25)18(26)28/h1-9,11H,10H2.
What are the key properties of 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one?
2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one has a molecular weight of 431.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-7-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrazin-8-one is sourced from PubChem (CID 165412464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).