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

C24H30BrN5 — CID 72547294

IUPACN-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2ccc(Br)cc2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C24H30BrN5/c1-19-5-3-4-6-23(19)24-20(17-26-11-12-29-15-13-28(2)14-16-29)18-30(27-24)22-9-7-21(25)8-10-22/h3-10,18,26H,11-17H2,1-2H3
InChIKeyAOKBYIMBZJNJRC-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.95
Rot. Bonds7

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

N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72547294) has the molecular formula C24H30BrN5 and a molecular weight of 468.44 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72547294
Molecular FormulaC24H30BrN5
Molecular Weight468.44 g/mol
Exact Mass467.17
IUPAC NameN-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2ccc(Br)cc2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C24H30BrN5/c1-19-5-3-4-6-23(19)24-20(17-26-11-12-29-15-13-28(2)14-16-29)18-30(27-24)22-9-7-21(25)8-10-22/h3-10,18,26H,11-17H2,1-2H3
InChIKeyAOKBYIMBZJNJRC-UHFFFAOYSA-N
XLogP3.95
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.95
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-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72547294) is N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is Cc1ccccc1-c1nn(-c2ccc(Br)cc2)cc1CNCCN1CCN(C)CC1.
What is the InChIKey of N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is AOKBYIMBZJNJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5/c1-19-5-3-4-6-23(19)24-20(17-26-11-12-29-15-13-28(2)14-16-29)18-30(27-24)22-9-7-21(25)8-10-22/h3-10,18,26H,11-17H2,1-2H3.
What are the key properties of N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 468.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72547294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).