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

C25H29F3N6O3 — CID 73354107

IUPAC3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H29F3N6O3/c1-31-13-15-32(16-14-31)12-2-11-29-17-20-18-33(21-5-7-22(8-6-21)34(35)36)30-24(20)19-3-9-23(10-4-19)37-25(26,27)28/h3-10,18,29H,2,11-17H2,1H3
InChIKeyXXIVGOSOYWPDQB-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.07
Rot. Bonds10

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

3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 73354107) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID73354107
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H29F3N6O3/c1-31-13-15-32(16-14-31)12-2-11-29-17-20-18-33(21-5-7-22(8-6-21)34(35)36)30-24(20)19-3-9-23(10-4-19)37-25(26,27)28/h3-10,18,29H,2,11-17H2,1H3
InChIKeyXXIVGOSOYWPDQB-UHFFFAOYSA-N
XLogP4.07
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812599
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942
1-(2-methoxy-5-{(E)-[2-(4-nitrophenyl)hydrazinylidene]methyl}benzyl)-4-nitro-1H-pyrazole
CID 9633403
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
CID 16187227
2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}isoxazolidine
CID 16191137
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16192336
N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546286
2-(4-methylpiperazin-1-yl)-N-[[3-(o-tolyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine
CID 72547039
3-(4-methylpiperazin-1-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine
CID 73348043

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine (CID 73354107) is 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine is CN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is XXIVGOSOYWPDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-31-13-15-32(16-14-31)12-2-11-29-17-20-18-33(21-5-7-22(8-6-21)34(35)36)30-24(20)19-3-9-23(10-4-19)37-25(26,27)28/h3-10,18,29H,2,11-17H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 518.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 73354107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).