(E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile

C14H17F3N4O2 — CID 130474391

IUPAC(E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile
SMILESCOc1nc(C(C)C)c(O/C(C#N)=C/N(C)C)nc1C(F)(F)F
InChIInChI=1S/C14H17F3N4O2/c1-8(2)10-12(23-9(6-18)7-21(3)4)20-11(14(15,16)17)13(19-10)22-5/h7-8H,1-5H3/b9-7+
InChIKeyKQFUFMDDFJDJMC-VQHVLOKHSA-N
MW330.31 g/mol
LogP2.93
Rot. Bonds5

About (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile

(E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile (PubChem CID 130474391) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile
PubChem CID130474391
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name(E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile
SMILESCOc1nc(C(C)C)c(O/C(C#N)=C/N(C)C)nc1C(F)(F)F
InChIInChI=1S/C14H17F3N4O2/c1-8(2)10-12(23-9(6-18)7-21(3)4)20-11(14(15,16)17)13(19-10)22-5/h7-8H,1-5H3/b9-7+
InChIKeyKQFUFMDDFJDJMC-VQHVLOKHSA-N
XLogP2.93
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile (CID 130474391) is (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile is COc1nc(C(C)C)c(O/C(C#N)=C/N(C)C)nc1C(F)(F)F.
What is the InChIKey of (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile?
The InChIKey is KQFUFMDDFJDJMC-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c1-8(2)10-12(23-9(6-18)7-21(3)4)20-11(14(15,16)17)13(19-10)22-5/h7-8H,1-5H3/b9-7+.
What are the key properties of (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile?
(E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile has a molecular weight of 330.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[5-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyrazin-2-yl]oxyprop-2-enenitrile is sourced from PubChem (CID 130474391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).