2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid

C21H17F3N4O3 — CID 69158987

IUPAC2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCn2nc(-c3ccnc(/C=C/c4ccccc4)c3)cc21
InChIInChI=1S/C19H16N4O.C2HF3O2/c24-19-18-13-17(22-23(18)11-10-21-19)15-8-9-20-16(12-15)7-6-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9,12-13H,10-11H2,(H,21,24);(H,6,7)/b7-6+;
InChIKeySDFFCMHENCHVBO-UHDJGPCESA-N
MW430.39 g/mol
LogP3.49
Rot. Bonds3

About 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid

2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 69158987) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID69158987
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCn2nc(-c3ccnc(/C=C/c4ccccc4)c3)cc21
InChIInChI=1S/C19H16N4O.C2HF3O2/c24-19-18-13-17(22-23(18)11-10-21-19)15-8-9-20-16(12-15)7-6-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9,12-13H,10-11H2,(H,21,24);(H,6,7)/b7-6+;
InChIKeySDFFCMHENCHVBO-UHDJGPCESA-N
XLogP3.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid (CID 69158987) is 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCn2nc(-c3ccnc(/C=C/c4ccccc4)c3)cc21.
What is the InChIKey of 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is SDFFCMHENCHVBO-UHDJGPCESA-N. The full InChI is InChI=1S/C19H16N4O.C2HF3O2/c24-19-18-13-17(22-23(18)11-10-21-19)15-8-9-20-16(12-15)7-6-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9,12-13H,10-11H2,(H,21,24);(H,6,7)/b7-6+;.
What are the key properties of 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69158987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).