N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C25H33N5S — CID 72547038

IUPACN-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCSc1ccc(-n2cc(CNCCN3CCN(C)CC3)c(-c3ccccc3C)n2)cc1
InChIInChI=1S/C25H33N5S/c1-20-6-4-5-7-24(20)25-21(18-26-12-13-29-16-14-28(2)15-17-29)19-30(27-25)22-8-10-23(31-3)11-9-22/h4-11,19,26H,12-18H2,1-3H3
InChIKeyWXDRSMUDGOGTDJ-UHFFFAOYSA-N
MW435.64 g/mol
LogP3.91
Rot. Bonds8

About N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72547038) has the molecular formula C25H33N5S and a molecular weight of 435.64 g/mol. Its IUPAC name is N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72547038
Molecular FormulaC25H33N5S
Molecular Weight435.64 g/mol
Exact Mass435.25
IUPAC NameN-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCSc1ccc(-n2cc(CNCCN3CCN(C)CC3)c(-c3ccccc3C)n2)cc1
InChIInChI=1S/C25H33N5S/c1-20-6-4-5-7-24(20)25-21(18-26-12-13-29-16-14-28(2)15-17-29)19-30(27-25)22-8-10-23(31-3)11-9-22/h4-11,19,26H,12-18H2,1-3H3
InChIKeyWXDRSMUDGOGTDJ-UHFFFAOYSA-N
XLogP3.91
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72547038) is N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CSc1ccc(-n2cc(CNCCN3CCN(C)CC3)c(-c3ccccc3C)n2)cc1.
What is the InChIKey of N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is WXDRSMUDGOGTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5S/c1-20-6-4-5-7-24(20)25-21(18-26-12-13-29-16-14-28(2)15-17-29)19-30(27-25)22-8-10-23(31-3)11-9-22/h4-11,19,26H,12-18H2,1-3H3.
What are the key properties of N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 435.64 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylphenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72547038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).