2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine

C28H32N4S — CID 68557226

IUPAC2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
SMILESCc1cccc(N2CCN(CCCc3cc(-c4cccs4)n(-c4ccccc4)n3)CC2C)c1
InChIInChI=1S/C28H32N4S/c1-22-9-6-13-26(19-22)31-17-16-30(21-23(31)2)15-7-10-24-20-27(28-14-8-18-33-28)32(29-24)25-11-4-3-5-12-25/h3-6,8-9,11-14,18-20,23H,7,10,15-17,21H2,1-2H3
InChIKeyWKRIUCUBWJCDMZ-UHFFFAOYSA-N
MW456.66 g/mol
LogP6.05
Rot. Bonds7

About 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine

2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine (PubChem CID 68557226) has the molecular formula C28H32N4S and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine.

Molecular Properties

Compound Name2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
PubChem CID68557226
Molecular FormulaC28H32N4S
Molecular Weight456.66 g/mol
Exact Mass456.23
IUPAC Name2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
SMILESCc1cccc(N2CCN(CCCc3cc(-c4cccs4)n(-c4ccccc4)n3)CC2C)c1
InChIInChI=1S/C28H32N4S/c1-22-9-6-13-26(19-22)31-17-16-30(21-23(31)2)15-7-10-24-20-27(28-14-8-18-33-28)32(29-24)25-11-4-3-5-12-25/h3-6,8-9,11-14,18-20,23H,7,10,15-17,21H2,1-2H3
InChIKeyWKRIUCUBWJCDMZ-UHFFFAOYSA-N
XLogP6.05
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
The IUPAC name of 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine (CID 68557226) is 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine.
What is the SMILES notation for 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
The canonical SMILES for 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine is Cc1cccc(N2CCN(CCCc3cc(-c4cccs4)n(-c4ccccc4)n3)CC2C)c1.
What is the InChIKey of 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
The InChIKey is WKRIUCUBWJCDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4S/c1-22-9-6-13-26(19-22)31-17-16-30(21-23(31)2)15-7-10-24-20-27(28-14-8-18-33-28)32(29-24)25-11-4-3-5-12-25/h3-6,8-9,11-14,18-20,23H,7,10,15-17,21H2,1-2H3.
What are the key properties of 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine has a molecular weight of 456.66 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine is sourced from PubChem (CID 68557226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).