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

CID 44143406
CID 44143406
CID 44143407
CID 44143407
CID 44143408
CID 44143408
CID 44143409
CID 44143409
CID 44143412
CID 44143412
CID 44143413
CID 44143413
CID 70696757
CID 70696757
CID 280869
CID 280869
CID 44143410
CID 44143410
CID 44143411
CID 44143411
CID 45273662
CID 45273662
CID 53324535
CID 53324535

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).