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

C24H27F3N6O2 — CID 73355631

IUPAC2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N6O2/c1-30-12-14-31(15-13-30)11-10-28-16-19-17-32(21-6-8-22(9-7-21)33(34)35)29-23(19)18-2-4-20(5-3-18)24(25,26)27/h2-9,17,28H,10-16H2,1H3
InChIKeyAFXCDYXYZYINSH-UHFFFAOYSA-N
MW488.51 g/mol
LogP3.80
Rot. Bonds8

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

2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 73355631) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
PubChem CID73355631
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N6O2/c1-30-12-14-31(15-13-30)11-10-28-16-19-17-32(21-6-8-22(9-7-21)33(34)35)29-23(19)18-2-4-20(5-3-18)24(25,26)27/h2-9,17,28H,10-16H2,1H3
InChIKeyAFXCDYXYZYINSH-UHFFFAOYSA-N
XLogP3.80
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine (CID 73355631) is 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine is CN1CCN(CCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is AFXCDYXYZYINSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-30-12-14-31(15-13-30)11-10-28-16-19-17-32(21-6-8-22(9-7-21)33(34)35)29-23(19)18-2-4-20(5-3-18)24(25,26)27/h2-9,17,28H,10-16H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine?
2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 488.51 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 73355631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).