1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride

C27H37ClN4 — CID 71766546

IUPAC1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride
SMILESCCCc1cc(CCCN2CCN(c3ccc(C)c(C)c3)CC2)n(-c2ccccc2)n1.Cl
InChIInChI=1S/C27H36N4.ClH/c1-4-9-24-21-27(31(28-24)25-10-6-5-7-11-25)12-8-15-29-16-18-30(19-17-29)26-14-13-22(2)23(3)20-26;/h5-7,10-11,13-14,20-21H,4,8-9,12,15-19H2,1-3H3;1H
InChIKeyYLMXLNLWHWADMH-UHFFFAOYSA-N
MW453.07 g/mol
LogP5.62
Rot. Bonds8

About 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride

1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride (PubChem CID 71766546) has the molecular formula C27H37ClN4 and a molecular weight of 453.07 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride
PubChem CID71766546
Molecular FormulaC27H37ClN4
Molecular Weight453.07 g/mol
Exact Mass452.27
IUPAC Name1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride
SMILESCCCc1cc(CCCN2CCN(c3ccc(C)c(C)c3)CC2)n(-c2ccccc2)n1.Cl
InChIInChI=1S/C27H36N4.ClH/c1-4-9-24-21-27(31(28-24)25-10-6-5-7-11-25)12-8-15-29-16-18-30(19-17-29)26-14-13-22(2)23(3)20-26;/h5-7,10-11,13-14,20-21H,4,8-9,12,15-19H2,1-3H3;1H
InChIKeyYLMXLNLWHWADMH-UHFFFAOYSA-N
XLogP5.62
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.07
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(4-chlorophenyl)-4-[3-(1-phenyl-5-propylpyrazol-3-yl)propyl]piperazine
CID 68557259
1-[3-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]propyl]-4-(2-fluorophenyl)piperazine
CID 68559610
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]propan-1-amine
CID 68974455
1-[4-[5-(methoxymethyl)-1-phenylpyrazol-3-yl]butyl]-4-(2-methoxyphenyl)piperazine
CID 142706669
1-(2,4-dimethylphenyl)-4-[3-(1,5-diphenylpyrazol-3-yl)propyl]piperazine
CID 25065047
2-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]quinoline
CID 3044980
1-[3-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]propyl]-4-phenylpiperazine
CID 25064222
2-(4-phenylpiperazin-1-yl)-N-[(1-phenyl-5-propylpyrazol-3-yl)methyl]acetamide
CID 45278849
ethane;5-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]-1,2-oxazole
CID 177319242
1-[2-(4-methyl-3-propylphenyl)ethyl]-4-phenylpiperazine
CID 44555266
1-(2,3-dimethylphenyl)-4-[3-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]propyl]piperazine
CID 25064429

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride (CID 71766546) is 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride is CCCc1cc(CCCN2CCN(c3ccc(C)c(C)c3)CC2)n(-c2ccccc2)n1.Cl.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride?
The InChIKey is YLMXLNLWHWADMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4.ClH/c1-4-9-24-21-27(31(28-24)25-10-6-5-7-11-25)12-8-15-29-16-18-30(19-17-29)26-14-13-22(2)23(3)20-26;/h5-7,10-11,13-14,20-21H,4,8-9,12,15-19H2,1-3H3;1H.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride?
1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride has a molecular weight of 453.07 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[3-(1-phenyl-3-propylpyrazol-5-yl)propyl]piperazine;hydrochloride is sourced from PubChem (CID 71766546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).