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

C24H27F3N6O3 — CID 73357175

IUPAC2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N6O3/c1-30-12-14-31(15-13-30)11-10-28-16-19-17-32(20-4-6-21(7-5-20)33(34)35)29-23(19)18-2-8-22(9-3-18)36-24(25,26)27/h2-9,17,28H,10-16H2,1H3
InChIKeyRVNQDCAJUPQSPE-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.68
Rot. Bonds9

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

2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 73357175) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine
PubChem CID73357175
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N6O3/c1-30-12-14-31(15-13-30)11-10-28-16-19-17-32(20-4-6-21(7-5-20)33(34)35)29-23(19)18-2-8-22(9-3-18)36-24(25,26)27/h2-9,17,28H,10-16H2,1H3
InChIKeyRVNQDCAJUPQSPE-UHFFFAOYSA-N
XLogP3.68
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine (CID 73357175) is 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine is CN1CCN(CCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is RVNQDCAJUPQSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-30-12-14-31(15-13-30)11-10-28-16-19-17-32(20-4-6-21(7-5-20)33(34)35)29-23(19)18-2-8-22(9-3-18)36-24(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-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine?
2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 504.51 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 73357175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).