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

C24H30N6O2 — CID 72547036

IUPACN-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2ccc([N+](=O)[O-])cc2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C24H30N6O2/c1-19-5-3-4-6-23(19)24-20(17-25-11-12-28-15-13-27(2)14-16-28)18-29(26-24)21-7-9-22(10-8-21)30(31)32/h3-10,18,25H,11-17H2,1-2H3
InChIKeyNCLBFCMPIVMVDI-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.09
Rot. Bonds8

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

N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72547036) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72547036
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC NameN-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2ccc([N+](=O)[O-])cc2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C24H30N6O2/c1-19-5-3-4-6-23(19)24-20(17-25-11-12-28-15-13-27(2)14-16-28)18-29(26-24)21-7-9-22(10-8-21)30(31)32/h3-10,18,25H,11-17H2,1-2H3
InChIKeyNCLBFCMPIVMVDI-UHFFFAOYSA-N
XLogP3.09
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[2-[1-(4-nitrophenyl)triazol-4-yl]propan-2-yl]aniline
CID 2328243
US11608337, Example 18
CID 132085817
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
1,3-diphenyl-1H-pyrazole-4-carbaldehyde (4-nitrophenyl)hydrazone
CID 5750556
N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-N',N'-dimethyl-ethane-1,2-diamine
CID 16187218
N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546287
N-[[1-(2,4-difluorophenyl)-3-(p-tolyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546529
2-(4-methylpiperazin-1-yl)-N-[[3-(o-tolyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
CID 72547035
N-[[1-(4-chlorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72547037
2-(4-methylpiperazin-1-yl)-N-[[3-(o-tolyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
CID 72547292
N-[[1-(3-chlorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72547293
N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 73346556

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72547036) is N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is Cc1ccccc1-c1nn(-c2ccc([N+](=O)[O-])cc2)cc1CNCCN1CCN(C)CC1.
What is the InChIKey of N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is NCLBFCMPIVMVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-19-5-3-4-6-23(19)24-20(17-25-11-12-28-15-13-27(2)14-16-28)18-29(26-24)21-7-9-22(10-8-21)30(31)32/h3-10,18,25H,11-17H2,1-2H3.
What are the key properties of N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 434.54 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylphenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72547036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).