1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid

C20H23F3N4O3S — CID 166229946

IUPAC1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid
SMILESCC(c1ccsc1)N1CCN(Cc2ccc(-c3ccn[nH]3)o2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4OS.C2HF3O2/c1-14(15-5-11-24-13-15)22-9-7-21(8-10-22)12-16-2-3-18(23-16)17-4-6-19-20-17;3-2(4,5)1(6)7/h2-6,11,13-14H,7-10,12H2,1H3,(H,19,20);(H,6,7)
InChIKeyPMVZPPWEHHMWEW-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.24
Rot. Bonds5

About 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid

1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid (PubChem CID 166229946) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid
PubChem CID166229946
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid
SMILESCC(c1ccsc1)N1CCN(Cc2ccc(-c3ccn[nH]3)o2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4OS.C2HF3O2/c1-14(15-5-11-24-13-15)22-9-7-21(8-10-22)12-16-2-3-18(23-16)17-4-6-19-20-17;3-2(4,5)1(6)7/h2-6,11,13-14H,7-10,12H2,1H3,(H,19,20);(H,6,7)
InChIKeyPMVZPPWEHHMWEW-UHFFFAOYSA-N
XLogP4.24
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid (CID 166229946) is 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid is CC(c1ccsc1)N1CCN(Cc2ccc(-c3ccn[nH]3)o2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid?
The InChIKey is PMVZPPWEHHMWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS.C2HF3O2/c1-14(15-5-11-24-13-15)22-9-7-21(8-10-22)12-16-2-3-18(23-16)17-4-6-19-20-17;3-2(4,5)1(6)7/h2-6,11,13-14H,7-10,12H2,1H3,(H,19,20);(H,6,7).
What are the key properties of 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid?
1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-4-(1-thiophen-3-ylethyl)piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166229946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).