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

C24H30ClN5 — CID 72547293

IUPACN-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2cccc(Cl)c2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C24H30ClN5/c1-19-6-3-4-9-23(19)24-20(17-26-10-11-29-14-12-28(2)13-15-29)18-30(27-24)22-8-5-7-21(25)16-22/h3-9,16,18,26H,10-15,17H2,1-2H3
InChIKeyQSTLTGYBIAJWPZ-UHFFFAOYSA-N
MW423.99 g/mol
LogP3.84
Rot. Bonds7

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

N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72547293) has the molecular formula C24H30ClN5 and a molecular weight of 423.99 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72547293
Molecular FormulaC24H30ClN5
Molecular Weight423.99 g/mol
Exact Mass423.22
IUPAC NameN-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2cccc(Cl)c2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C24H30ClN5/c1-19-6-3-4-9-23(19)24-20(17-26-10-11-29-14-12-28(2)13-15-29)18-30(27-24)22-8-5-7-21(25)16-22/h3-9,16,18,26H,10-15,17H2,1-2H3
InChIKeyQSTLTGYBIAJWPZ-UHFFFAOYSA-N
XLogP3.84
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72547293) is N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is Cc1ccccc1-c1nn(-c2cccc(Cl)c2)cc1CNCCN1CCN(C)CC1.
What is the InChIKey of N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is QSTLTGYBIAJWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5/c1-19-6-3-4-9-23(19)24-20(17-26-10-11-29-14-12-28(2)13-15-29)18-30(27-24)22-8-5-7-21(25)16-22/h3-9,16,18,26H,10-15,17H2,1-2H3.
What are the key properties of N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 423.99 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72547293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).