3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine

C25H29F3N6O2 — CID 72544425

IUPAC3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2cc(-c3ccc(C(F)(F)F)cc3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H29F3N6O2/c1-31-13-15-32(16-14-31)12-2-11-29-18-23-17-24(19-3-5-20(6-4-19)25(26,27)28)30-33(23)21-7-9-22(10-8-21)34(35)36/h3-10,17,29H,2,11-16,18H2,1H3
InChIKeyXOCKYUOWGXLZBI-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.19
Rot. Bonds9

About 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine

3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine (PubChem CID 72544425) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine
PubChem CID72544425
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2cc(-c3ccc(C(F)(F)F)cc3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H29F3N6O2/c1-31-13-15-32(16-14-31)12-2-11-29-18-23-17-24(19-3-5-20(6-4-19)25(26,27)28)30-33(23)21-7-9-22(10-8-21)34(35)36/h3-10,17,29H,2,11-16,18H2,1H3
InChIKeyXOCKYUOWGXLZBI-UHFFFAOYSA-N
XLogP4.19
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.19
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

2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]ethanamine
CID 72544196
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119108015
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43768210
N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
CID 67617147
3-piperidin-1-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propan-1-amine
CID 58788403
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758402
3-(4-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 53357470
N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
CID 54577458
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053303
N-[(1-ethylpyrrol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66411495
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3568177

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine (CID 72544425) is 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine is CN1CCN(CCCNCc2cc(-c3ccc(C(F)(F)F)cc3)nn2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine?
The InChIKey is XOCKYUOWGXLZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-31-13-15-32(16-14-31)12-2-11-29-18-23-17-24(19-3-5-20(6-4-19)25(26,27)28)30-33(23)21-7-9-22(10-8-21)34(35)36/h3-10,17,29H,2,11-16,18H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine?
3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine has a molecular weight of 502.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 72544425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).