[5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid

C21H27F3N4O4 — CID 155865409

IUPAC[5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCC1CN(C(=O)c2cccc(O)c2)Cc2cncn21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c1-3-21(4-2)9-8-16-12-22(13-17-11-20-14-23(16)17)19(25)15-6-5-7-18(24)10-15;3-2(4,5)1(6)7/h5-7,10-11,14,16,24H,3-4,8-9,12-13H2,1-2H3;(H,6,7)
InChIKeyMNSGWBXWBGSHMT-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.15
Rot. Bonds6

About [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid

[5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155865409) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155865409
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name[5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCC1CN(C(=O)c2cccc(O)c2)Cc2cncn21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c1-3-21(4-2)9-8-16-12-22(13-17-11-20-14-23(16)17)19(25)15-6-5-7-18(24)10-15;3-2(4,5)1(6)7/h5-7,10-11,14,16,24H,3-4,8-9,12-13H2,1-2H3;(H,6,7)
InChIKeyMNSGWBXWBGSHMT-UHFFFAOYSA-N
XLogP3.15
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155865409) is [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid is CCN(CC)CCC1CN(C(=O)c2cccc(O)c2)Cc2cncn21.O=C(O)C(F)(F)F.
What is the InChIKey of [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MNSGWBXWBGSHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.C2HF3O2/c1-3-21(4-2)9-8-16-12-22(13-17-11-20-14-23(16)17)19(25)15-6-5-7-18(24)10-15;3-2(4,5)1(6)7/h5-7,10-11,14,16,24H,3-4,8-9,12-13H2,1-2H3;(H,6,7).
What are the key properties of [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
[5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).