1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine

C26H36N4S — CID 68557089

IUPAC1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCCc3cc(-c4cccs4)n(C(C)(C)C)n3)CC2)c(C)c1
InChIInChI=1S/C26H36N4S/c1-20-10-11-23(21(2)18-20)29-15-13-28(14-16-29)12-6-8-22-19-24(25-9-7-17-31-25)30(27-22)26(3,4)5/h7,9-11,17-19H,6,8,12-16H2,1-5H3
InChIKeyNTJWRYBXCPJTDM-UHFFFAOYSA-N
MW436.67 g/mol
LogP5.74
Rot. Bonds6

About 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine

1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine (PubChem CID 68557089) has the molecular formula C26H36N4S and a molecular weight of 436.67 g/mol. Its IUPAC name is 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine
PubChem CID68557089
Molecular FormulaC26H36N4S
Molecular Weight436.67 g/mol
Exact Mass436.27
IUPAC Name1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCCc3cc(-c4cccs4)n(C(C)(C)C)n3)CC2)c(C)c1
InChIInChI=1S/C26H36N4S/c1-20-10-11-23(21(2)18-20)29-15-13-28(14-16-29)12-6-8-22-19-24(25-9-7-17-31-25)30(27-22)26(3,4)5/h7,9-11,17-19H,6,8,12-16H2,1-5H3
InChIKeyNTJWRYBXCPJTDM-UHFFFAOYSA-N
XLogP5.74
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine?
The IUPAC name of 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine (CID 68557089) is 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine?
The canonical SMILES for 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine is Cc1ccc(N2CCN(CCCc3cc(-c4cccs4)n(C(C)(C)C)n3)CC2)c(C)c1.
What is the InChIKey of 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine?
The InChIKey is NTJWRYBXCPJTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4S/c1-20-10-11-23(21(2)18-20)29-15-13-28(14-16-29)12-6-8-22-19-24(25-9-7-17-31-25)30(27-22)26(3,4)5/h7,9-11,17-19H,6,8,12-16H2,1-5H3.
What are the key properties of 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine?
1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine has a molecular weight of 436.67 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine is sourced from PubChem (CID 68557089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).