[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C19H23F3N4O5 — CID 154889347

IUPAC[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OCCN2CCN(C(=O)c3ccn[nH]3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C2HF3O2/c1-23-14-3-2-4-15(13-14)24-12-11-20-7-9-21(10-8-20)17(22)16-5-6-18-19-16;3-2(4,5)1(6)7/h2-6,13H,7-12H2,1H3,(H,18,19);(H,6,7)
InChIKeyMPYUKBZRHDPHSD-UHFFFAOYSA-N
MW444.41 g/mol
LogP1.89
Rot. Bonds6

About [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154889347) has the molecular formula C19H23F3N4O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154889347
Molecular FormulaC19H23F3N4O5
Molecular Weight444.41 g/mol
Exact Mass444.16
IUPAC Name[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OCCN2CCN(C(=O)c3ccn[nH]3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C2HF3O2/c1-23-14-3-2-4-15(13-14)24-12-11-20-7-9-21(10-8-20)17(22)16-5-6-18-19-16;3-2(4,5)1(6)7/h2-6,13H,7-12H2,1H3,(H,18,19);(H,6,7)
InChIKeyMPYUKBZRHDPHSD-UHFFFAOYSA-N
XLogP1.89
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571415
(7-chloro-1H-indol-2-yl)-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71725008
(3-fluoroimidazo[1,2-a]pyridin-2-yl)-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 77092201
(3,5-dimethoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 35147974
(2R)-2-amino-1-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 120873129
[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-1H-indol-2-yl)methanone
CID 71725059
(2-fluoro-4-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55379370
[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 71725004
(4-methoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638198
(2-methoxy-4-pyridinyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 70726421
cis-(1R,2S)-2-[4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 24984707
(7-methoxy-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724984

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 154889347) is [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is COc1cccc(OCCN2CCN(C(=O)c3ccn[nH]3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MPYUKBZRHDPHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.C2HF3O2/c1-23-14-3-2-4-15(13-14)24-12-11-20-7-9-21(10-8-20)17(22)16-5-6-18-19-16;3-2(4,5)1(6)7/h2-6,13H,7-12H2,1H3,(H,18,19);(H,6,7).
What are the key properties of [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).