2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine

C33H41N5 — CID 68976732

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine
SMILESCC(C)Cc1cc(CNCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C33H41N5/c1-27(2)24-32-25-30(35-38(32)31-16-10-5-11-17-31)26-34-18-19-36-20-22-37(23-21-36)33(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-17,25,27,33-34H,18-24,26H2,1-2H3
InChIKeyFPCGCMDUTSKPLO-UHFFFAOYSA-N
MW507.73 g/mol
LogP5.57
Rot. Bonds11

About 2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine

2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine (PubChem CID 68976732) has the molecular formula C33H41N5 and a molecular weight of 507.73 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine
PubChem CID68976732
Molecular FormulaC33H41N5
Molecular Weight507.73 g/mol
Exact Mass507.34
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine
SMILESCC(C)Cc1cc(CNCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1-c1ccccc1
InChIInChI=1S/C33H41N5/c1-27(2)24-32-25-30(35-38(32)31-16-10-5-11-17-31)26-34-18-19-36-20-22-37(23-21-36)33(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-17,25,27,33-34H,18-24,26H2,1-2H3
InChIKeyFPCGCMDUTSKPLO-UHFFFAOYSA-N
XLogP5.57
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.73
LogP ≤ 55.57
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-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine (CID 68976732) is 2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine is CC(C)Cc1cc(CNCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1-c1ccccc1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine?
The InChIKey is FPCGCMDUTSKPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5/c1-27(2)24-32-25-30(35-38(32)31-16-10-5-11-17-31)26-34-18-19-36-20-22-37(23-21-36)33(28-12-6-3-7-13-28)29-14-8-4-9-15-29/h3-17,25,27,33-34H,18-24,26H2,1-2H3.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine?
2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine has a molecular weight of 507.73 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 68976732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).