2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine

C24H30FN5 — CID 167753806

IUPAC2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
SMILESFc1ccc(Cn2cc(CNCCN3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C24H30FN5/c25-24-8-6-22(7-9-24)19-30-20-23(17-27-30)16-26-10-11-28-12-14-29(15-13-28)18-21-4-2-1-3-5-21/h1-9,17,20,26H,10-16,18-19H2
InChIKeyIUJRZNCLESBWEN-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.98
Rot. Bonds9

About 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine

2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 167753806) has the molecular formula C24H30FN5 and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
PubChem CID167753806
Molecular FormulaC24H30FN5
Molecular Weight407.54 g/mol
Exact Mass407.25
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
SMILESFc1ccc(Cn2cc(CNCCN3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C24H30FN5/c25-24-8-6-22(7-9-24)19-30-20-23(17-27-30)16-26-10-11-28-12-14-29(15-13-28)18-21-4-2-1-3-5-21/h1-9,17,20,26H,10-16,18-19H2
InChIKeyIUJRZNCLESBWEN-UHFFFAOYSA-N
XLogP2.98
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888359
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
2-[(1-benzylpyrazol-4-yl)methylamino]-1-(4-fluorophenyl)ethanol
CID 86776354
N'-[(1-benzylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 55025337
N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037268
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazol-4-amine
CID 60930766
N-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-2-phenylethanamine
CID 122168597
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
CID 60782827
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]piperidin-4-amine
CID 120834479
1-(1-benzylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979043
3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31559652
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine (CID 167753806) is 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine is Fc1ccc(Cn2cc(CNCCN3CCN(Cc4ccccc4)CC3)cn2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is IUJRZNCLESBWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5/c25-24-8-6-22(7-9-24)19-30-20-23(17-27-30)16-26-10-11-28-12-14-29(15-13-28)18-21-4-2-1-3-5-21/h1-9,17,20,26H,10-16,18-19H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine?
2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 407.54 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 167753806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).