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

C21H23FN4 — CID 2812416

IUPAC1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
SMILESFc1ccc(-c2[nH]ncc2CN2CCN(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)
InChIKeyJJXVLYVNMJUQRJ-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.53
Rot. Bonds5

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

1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine (PubChem CID 2812416) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
PubChem CID2812416
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
SMILESFc1ccc(-c2[nH]ncc2CN2CCN(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)
InChIKeyJJXVLYVNMJUQRJ-UHFFFAOYSA-N
XLogP3.53
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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?
The IUPAC name of 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine (CID 2812416) is 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine is Fc1ccc(-c2[nH]ncc2CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
The InChIKey is JJXVLYVNMJUQRJ-UHFFFAOYSA-N. 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).
What are the key properties of 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine has a molecular weight of 350.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine is sourced from PubChem (CID 2812416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).