1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine

C33H32F2N4S — CID 68557292

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(CCCc3cc(-c4cccs4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C33H32F2N4S/c34-27-14-10-25(11-15-27)33(26-12-16-28(35)17-13-26)38-21-19-37(20-22-38)18-4-6-29-24-31(32-9-5-23-40-32)39(36-29)30-7-2-1-3-8-30/h1-3,5,7-17,23-24,33H,4,6,18-22H2
InChIKeyOHKCCVXHWSQOGI-UHFFFAOYSA-N
MW554.71 g/mol
LogP7.22
Rot. Bonds9

About 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine

1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine (PubChem CID 68557292) has the molecular formula C33H32F2N4S and a molecular weight of 554.71 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
PubChem CID68557292
Molecular FormulaC33H32F2N4S
Molecular Weight554.71 g/mol
Exact Mass554.23
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(CCCc3cc(-c4cccs4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C33H32F2N4S/c34-27-14-10-25(11-15-27)33(26-12-16-28(35)17-13-26)38-21-19-37(20-22-38)18-4-6-29-24-31(32-9-5-23-40-32)39(36-29)30-7-2-1-3-8-30/h1-3,5,7-17,23-24,33H,4,6,18-22H2
InChIKeyOHKCCVXHWSQOGI-UHFFFAOYSA-N
XLogP7.22
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpiperazine
CID 16190348
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine
CID 70731622
4-[[1-(4-Fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine
CID 155557112
3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 57392487
3-(4-Fluorophenyl)-4-[2-nitroso-5-(2-thienyl)-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole
CID 71593243
1-[(2-Fluorophenyl)methyl]-5-phenyl-3-thiophen-2-ylpyrazole
CID 177650909
1-[(3-Fluorophenyl)methyl]-5-phenyl-3-thiophen-2-ylpyrazole
CID 177651141
2-[1-[(2-Fluorophenyl)methyl]-5-thiophen-3-ylpyrazol-3-yl]pyridine
CID 56598661
[5-(4-Fluorophenyl)-1-phenylpyrazol-3-yl]-thiomorpholin-4-ylmethanethione
CID 177698812
3-(4-methylphenyl)-1-phenyl-5-(3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole
CID 172450453
1-(Cyclohexylmethyl)-5-phenyl-3-thiophen-2-ylpyrazole
CID 177651076
1-Benzyl-5-phenyl-3-thiophen-2-ylpyrazole
CID 177651182

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine (CID 68557292) is 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine is Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCc3cc(-c4cccs4)n(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
The InChIKey is OHKCCVXHWSQOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4S/c34-27-14-10-25(11-15-27)33(26-12-16-28(35)17-13-26)38-21-19-37(20-22-38)18-4-6-29-24-31(32-9-5-23-40-32)39(36-29)30-7-2-1-3-8-30/h1-3,5,7-17,23-24,33H,4,6,18-22H2.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine has a molecular weight of 554.71 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine is sourced from PubChem (CID 68557292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).