2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine

C35H36ClN5 — CID 68975887

IUPAC2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine
SMILESClc1ccc(C(c2ccccc2)N2CCN(CCNCc3cc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C35H36ClN5/c36-31-18-16-30(17-19-31)35(29-12-6-2-7-13-29)40-24-22-39(23-25-40)21-20-37-27-32-26-34(28-10-4-1-5-11-28)41(38-32)33-14-8-3-9-15-33/h1-19,26,35,37H,20-25,27H2
InChIKeyXQPRJORAIVEDKU-UHFFFAOYSA-N
MW562.16 g/mol
LogP6.69
Rot. Bonds10

About 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine (PubChem CID 68975887) has the molecular formula C35H36ClN5 and a molecular weight of 562.16 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine
PubChem CID68975887
Molecular FormulaC35H36ClN5
Molecular Weight562.16 g/mol
Exact Mass561.27
IUPAC Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine
SMILESClc1ccc(C(c2ccccc2)N2CCN(CCNCc3cc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C35H36ClN5/c36-31-18-16-30(17-19-31)35(29-12-6-2-7-13-29)40-24-22-39(23-25-40)21-20-37-27-32-26-34(28-10-4-1-5-11-28)41(38-32)33-14-8-3-9-15-33/h1-19,26,35,37H,20-25,27H2
InChIKeyXQPRJORAIVEDKU-UHFFFAOYSA-N
XLogP6.69
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.16
LogP ≤ 56.69
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

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine
CID 68973428
2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine
CID 68976732
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
2-[4-[(S)-[4-(4-chlorophenyl)phenyl]-phenylmethyl]piperazin-1-yl]ethanol
CID 10250805
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
CID 11450880
[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]methanol
CID 11471651
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127026232
1-[3-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]propyl]-4-(2-fluorophenyl)piperazine
CID 25066913
3-(2-chloroethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
CID 154721614

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine (CID 68975887) is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine is Clc1ccc(C(c2ccccc2)N2CCN(CCNCc3cc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is XQPRJORAIVEDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5/c36-31-18-16-30(17-19-31)35(29-12-6-2-7-13-29)40-24-22-39(23-25-40)21-20-37-27-32-26-34(28-10-4-1-5-11-28)41(38-32)33-14-8-3-9-15-33/h1-19,26,35,37H,20-25,27H2.
What are the key properties of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine?
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 562.16 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 68975887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).