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

C24H29F2N5 — CID 72546529

IUPACN-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3F)cc2CNCCN2CCN(C)CC2)cc1
InChIInChI=1S/C24H29F2N5/c1-18-3-5-19(6-4-18)24-20(16-27-9-10-30-13-11-29(2)12-14-30)17-31(28-24)23-8-7-21(25)15-22(23)26/h3-8,15,17,27H,9-14,16H2,1-2H3
InChIKeyIEAYGPILWPRSDR-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.46
Rot. Bonds7

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

N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72546529) has the molecular formula C24H29F2N5 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72546529
Molecular FormulaC24H29F2N5
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3F)cc2CNCCN2CCN(C)CC2)cc1
InChIInChI=1S/C24H29F2N5/c1-18-3-5-19(6-4-18)24-20(16-27-9-10-30-13-11-29(2)12-14-30)17-31(28-24)23-8-7-21(25)15-22(23)26/h3-8,15,17,27H,9-14,16H2,1-2H3
InChIKeyIEAYGPILWPRSDR-UHFFFAOYSA-N
XLogP3.46
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72546529) is N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is Cc1ccc(-c2nn(-c3ccc(F)cc3F)cc2CNCCN2CCN(C)CC2)cc1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is IEAYGPILWPRSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5/c1-18-3-5-19(6-4-18)24-20(16-27-9-10-30-13-11-29(2)12-14-30)17-31(28-24)23-8-7-21(25)15-22(23)26/h3-8,15,17,27H,9-14,16H2,1-2H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 425.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72546529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).