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

C30H34ClN5 — CID 68973428

IUPAC2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine
SMILESCc1cc(CNCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C30H34ClN5/c1-24-22-28(33-36(24)29-10-6-3-7-11-29)23-32-16-17-34-18-20-35(21-19-34)30(25-8-4-2-5-9-25)26-12-14-27(31)15-13-26/h2-15,22,30,32H,16-21,23H2,1H3
InChIKeyWURWFMWJQUETFY-UHFFFAOYSA-N
MW500.09 g/mol
LogP5.33
Rot. Bonds9

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

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine (PubChem CID 68973428) has the molecular formula C30H34ClN5 and a molecular weight of 500.09 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine
PubChem CID68973428
Molecular FormulaC30H34ClN5
Molecular Weight500.09 g/mol
Exact Mass499.25
IUPAC Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine
SMILESCc1cc(CNCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C30H34ClN5/c1-24-22-28(33-36(24)29-10-6-3-7-11-29)23-32-16-17-34-18-20-35(21-19-34)30(25-8-4-2-5-9-25)26-12-14-27(31)15-13-26/h2-15,22,30,32H,16-21,23H2,1H3
InChIKeyWURWFMWJQUETFY-UHFFFAOYSA-N
XLogP5.33
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine (CID 68973428) is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine is Cc1cc(CNCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)nn1-c1ccccc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is WURWFMWJQUETFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5/c1-24-22-28(33-36(24)29-10-6-3-7-11-29)23-32-16-17-34-18-20-35(21-19-34)30(25-8-4-2-5-9-25)26-12-14-27(31)15-13-26/h2-15,22,30,32H,16-21,23H2,1H3.
What are the key properties of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine?
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 500.09 g/mol, XLogP of 5.33, 9 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-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 68973428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).