3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine

C28H39N5 — CID 68974455

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCc1cc(CNCCCN2CCN(c3cccc(C)c3C)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H39N5/c1-4-10-27-21-25(30-33(27)26-12-6-5-7-13-26)22-29-15-9-16-31-17-19-32(20-18-31)28-14-8-11-23(2)24(28)3/h5-8,11-14,21,29H,4,9-10,15-20,22H2,1-3H3
InChIKeyNOQRCAZGGZTAJX-UHFFFAOYSA-N
MW445.66 g/mol
LogP4.74
Rot. Bonds10

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 68974455) has the molecular formula C28H39N5 and a molecular weight of 445.66 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID68974455
Molecular FormulaC28H39N5
Molecular Weight445.66 g/mol
Exact Mass445.32
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCc1cc(CNCCCN2CCN(c3cccc(C)c3C)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H39N5/c1-4-10-27-21-25(30-33(27)26-12-6-5-7-13-26)22-29-15-9-16-31-17-19-32(20-18-31)28-14-8-11-23(2)24(28)3/h5-8,11-14,21,29H,4,9-10,15-20,22H2,1-3H3
InChIKeyNOQRCAZGGZTAJX-UHFFFAOYSA-N
XLogP4.74
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.66
LogP ≤ 54.74
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

1-(2,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine
CID 68559968
1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride
CID 71766546
1-(2,3-dimethylphenyl)-4-[3-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]propyl]piperazine
CID 25064429
2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]acetamide
CID 45278851
1-(4-chlorophenyl)-4-[3-(1-phenyl-5-propylpyrazol-3-yl)propyl]piperazine
CID 68557259
2-(4-phenylpiperazin-1-yl)-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]acetamide
CID 45278849
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-phenyl-2-propylimidazole-4-carboxamide
CID 54577015
1-[3-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]propyl]-4-(2-fluorophenyl)piperazine
CID 68559610
1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone
CID 142702750
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-4-methylquinolin-2-amine
CID 22998888
2-(4-benzhydrylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]ethanamine
CID 68976732
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide
CID 66899060

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine (CID 68974455) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine is CCCc1cc(CNCCCN2CCN(c3cccc(C)c3C)CC2)nn1-c1ccccc1.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is NOQRCAZGGZTAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5/c1-4-10-27-21-25(30-33(27)26-12-6-5-7-13-26)22-29-15-9-16-31-17-19-32(20-18-31)28-14-8-11-23(2)24(28)3/h5-8,11-14,21,29H,4,9-10,15-20,22H2,1-3H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 445.66 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 68974455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).