4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine

C29H40N4 — CID 25065458

IUPAC4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine
SMILESCc1ccc(-c2cc(CCCN3CCN(c4cccc(C)c4)C(C)C3)nn2C(C)(C)C)cc1
InChIInChI=1S/C29H40N4/c1-22-12-14-25(15-13-22)28-20-26(30-33(28)29(4,5)6)10-8-16-31-17-18-32(24(3)21-31)27-11-7-9-23(2)19-27/h7,9,11-15,19-20,24H,8,10,16-18,21H2,1-6H3
InChIKeyICKSZXYRTYPYNQ-UHFFFAOYSA-N
MW444.67 g/mol
LogP6.07
Rot. Bonds6

About 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine

4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine (PubChem CID 25065458) has the molecular formula C29H40N4 and a molecular weight of 444.67 g/mol. Its IUPAC name is 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine.

Molecular Properties

Compound Name4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine
PubChem CID25065458
Molecular FormulaC29H40N4
Molecular Weight444.67 g/mol
Exact Mass444.33
IUPAC Name4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine
SMILESCc1ccc(-c2cc(CCCN3CCN(c4cccc(C)c4)C(C)C3)nn2C(C)(C)C)cc1
InChIInChI=1S/C29H40N4/c1-22-12-14-25(15-13-22)28-20-26(30-33(28)29(4,5)6)10-8-16-31-17-18-32(24(3)21-31)27-11-7-9-23(2)19-27/h7,9,11-15,19-20,24H,8,10,16-18,21H2,1-6H3
InChIKeyICKSZXYRTYPYNQ-UHFFFAOYSA-N
XLogP6.07
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-phenylpiperazine
CID 25065259
2-methyl-1-(3-methylphenyl)-4-[3-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
CID 68557226
1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-(3,4-dichlorophenyl)piperazine
CID 25065459
1-[3-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-3-yl]propyl]-4-phenylpiperazine
CID 25065874
1-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]-4-(2,4-dimethylphenyl)piperazine
CID 68557089
1-(2,4-dimethylphenyl)-4-[3-(1,5-diphenylpyrazol-3-yl)propyl]piperazine
CID 25065047
2-(4-methyl-2,3-dioxoquinoxalin-1-yl)-N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 46357058
1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione
CID 58493553
2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 6363549
ethyl 6-methyl-4-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propylamino]furo[2,3-d]pyrimidine-5-carboxylate
CID 20924926
1-[3-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]propyl]-4-phenylpiperazine
CID 25064222
1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
CID 92876483

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine?
The IUPAC name of 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine (CID 25065458) is 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine.
What is the SMILES notation for 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine?
The canonical SMILES for 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine is Cc1ccc(-c2cc(CCCN3CCN(c4cccc(C)c4)C(C)C3)nn2C(C)(C)C)cc1.
What is the InChIKey of 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine?
The InChIKey is ICKSZXYRTYPYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4/c1-22-12-14-25(15-13-22)28-20-26(30-33(28)29(4,5)6)10-8-16-31-17-18-32(24(3)21-31)27-11-7-9-23(2)19-27/h7,9,11-15,19-20,24H,8,10,16-18,21H2,1-6H3.
What are the key properties of 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine?
4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine has a molecular weight of 444.67 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-2-methyl-1-(3-methylphenyl)piperazine is sourced from PubChem (CID 25065458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).