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

C35H36ClN5 — CID 69277400

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine
SMILESCc1cccc(-c2c(CNCCN3CCN(c4ccc(Cl)cc4)CC3)nn(-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C35H36ClN5/c1-27-9-8-12-29(25-27)34-33(38-41(32-13-6-3-7-14-32)35(34)28-10-4-2-5-11-28)26-37-19-20-39-21-23-40(24-22-39)31-17-15-30(36)16-18-31/h2-18,25,37H,19-24,26H2,1H3
InChIKeyOVKYWZQTVPBMCS-UHFFFAOYSA-N
MW562.16 g/mol
LogP7.08
Rot. Bonds9

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

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine (PubChem CID 69277400) has the molecular formula C35H36ClN5 and a molecular weight of 562.16 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine
PubChem CID69277400
Molecular FormulaC35H36ClN5
Molecular Weight562.16 g/mol
Exact Mass561.27
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine
SMILESCc1cccc(-c2c(CNCCN3CCN(c4ccc(Cl)cc4)CC3)nn(-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C35H36ClN5/c1-27-9-8-12-29(25-27)34-33(38-41(32-13-6-3-7-14-32)35(34)28-10-4-2-5-11-28)26-37-19-20-39-21-23-40(24-22-39)31-17-15-30(36)16-18-31/h2-18,25,37H,19-24,26H2,1H3
InChIKeyOVKYWZQTVPBMCS-UHFFFAOYSA-N
XLogP7.08
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.16
LogP ≤ 57.08
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-(3-methylphenyl)piperazin-1-yl]-N-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 56929606
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]ethanamine
CID 68973428
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-[(1,5-diphenylpyrazol-3-yl)methyl]ethanamine
CID 68975887
N',N'-dimethyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 62573769
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]pentan-1-amine
CID 62573588
3-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 42858886
N-(4-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 60504794
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-methylethanamine
CID 43135360
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]prop-2-yn-1-amine
CID 62574146
3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]propan-1-amine
CID 56928324
1-(4-chlorophenyl)-4-[3-(1-phenyl-5-propylpyrazol-3-yl)propyl]piperazine
CID 68557259

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine (CID 69277400) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine is Cc1cccc(-c2c(CNCCN3CCN(c4ccc(Cl)cc4)CC3)nn(-c3ccccc3)c2-c2ccccc2)c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine?
The InChIKey is OVKYWZQTVPBMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5/c1-27-9-8-12-29(25-27)34-33(38-41(32-13-6-3-7-14-32)35(34)28-10-4-2-5-11-28)26-37-19-20-39-21-23-40(24-22-39)31-17-15-30(36)16-18-31/h2-18,25,37H,19-24,26H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine?
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine has a molecular weight of 562.16 g/mol, XLogP of 7.08, 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)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 69277400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).