2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid

C24H26BrF3N4O5 — CID 167887431

IUPAC2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(c1ccc(Br)cc1)N1CCN(CCOC(=O)c2cc(-c3ccoc3)n[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25BrN4O3.C2HF3O2/c1-16(17-2-4-19(23)5-3-17)27-9-7-26(8-10-27)11-13-30-22(28)21-14-20(24-25-21)18-6-12-29-15-18;3-2(4,5)1(6)7/h2-6,12,14-16H,7-11,13H2,1H3,(H,24,25);(H,6,7)
InChIKeyFKRVSXQLALXXRH-UHFFFAOYSA-N
MW587.39 g/mol
LogP4.60
Rot. Bonds7

About 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid

2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167887431) has the molecular formula C24H26BrF3N4O5 and a molecular weight of 587.39 g/mol. Its IUPAC name is 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167887431
Molecular FormulaC24H26BrF3N4O5
Molecular Weight587.39 g/mol
Exact Mass586.10
IUPAC Name2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(c1ccc(Br)cc1)N1CCN(CCOC(=O)c2cc(-c3ccoc3)n[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25BrN4O3.C2HF3O2/c1-16(17-2-4-19(23)5-3-17)27-9-7-26(8-10-27)11-13-30-22(28)21-14-20(24-25-21)18-6-12-29-15-18;3-2(4,5)1(6)7/h2-6,12,14-16H,7-11,13H2,1H3,(H,24,25);(H,6,7)
InChIKeyFKRVSXQLALXXRH-UHFFFAOYSA-N
XLogP4.60
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.39
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 167887431) is 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is CC(c1ccc(Br)cc1)N1CCN(CCOC(=O)c2cc(-c3ccoc3)n[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FKRVSXQLALXXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O3.C2HF3O2/c1-16(17-2-4-19(23)5-3-17)27-9-7-26(8-10-27)11-13-30-22(28)21-14-20(24-25-21)18-6-12-29-15-18;3-2(4,5)1(6)7/h2-6,12,14-16H,7-11,13H2,1H3,(H,24,25);(H,6,7).
What are the key properties of 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 587.39 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]ethyl 3-(furan-3-yl)-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167887431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).