1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium

C21H25FN4+2 — CID 7177633

IUPAC1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium
SMILESFc1ccc(-c2[nH]ncc2C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23FN4/c22-20-8-6-18(7-9-20)21-19(14-23-24-21)16-26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,23,24)/p+2
InChIKeyJJXVLYVNMJUQRJ-UHFFFAOYSA-P
MW352.46 g/mol
LogP0.70
Rot. Bonds5

About 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium

1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium (PubChem CID 7177633) has the molecular formula C21H25FN4+2 and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium
PubChem CID7177633
Molecular FormulaC21H25FN4+2
Molecular Weight352.46 g/mol
Exact Mass352.21
IUPAC Name1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium
SMILESFc1ccc(-c2[nH]ncc2C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23FN4/c22-20-8-6-18(7-9-20)21-19(14-23-24-21)16-26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,23,24)/p+2
InChIKeyJJXVLYVNMJUQRJ-UHFFFAOYSA-P
XLogP0.70
TPSA37.56 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium (CID 7177633) is 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium is Fc1ccc(-c2[nH]ncc2C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium?
The InChIKey is JJXVLYVNMJUQRJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23FN4/c22-20-8-6-18(7-9-20)21-19(14-23-24-21)16-26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,23,24)/p+2.
What are the key properties of 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium?
1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium has a molecular weight of 352.46 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine-1,4-diium is sourced from PubChem (CID 7177633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).