N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine

C27H33F4N5 — CID 46080849

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCN(Cc1ccccc1C(F)(F)F)Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1
InChIInChI=1S/C27H33F4N5/c1-4-12-34(18-21-8-5-6-11-25(21)27(29,30)31)19-24-20(2)32-36(23-10-7-9-22(28)17-23)26(24)35-15-13-33(3)14-16-35/h5-11,17H,4,12-16,18-19H2,1-3H3
InChIKeyJJFIYQFWHRTUSA-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.50
Rot. Bonds8

About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 46080849) has the molecular formula C27H33F4N5 and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID46080849
Molecular FormulaC27H33F4N5
Molecular Weight503.59 g/mol
Exact Mass503.27
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCN(Cc1ccccc1C(F)(F)F)Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1
InChIInChI=1S/C27H33F4N5/c1-4-12-34(18-21-8-5-6-11-25(21)27(29,30)31)19-24-20(2)32-36(23-10-7-9-22(28)17-23)26(24)35-15-13-33(3)14-16-35/h5-11,17H,4,12-16,18-19H2,1-3H3
InChIKeyJJFIYQFWHRTUSA-UHFFFAOYSA-N
XLogP5.50
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)propan-1-amine
CID 42878123
N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-phenylethyl)propan-1-amine
CID 42878126
N-[(3,4-difluorophenyl)methyl]-N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine
CID 42690426
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylfuran-2-carboxamide
CID 42876655
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine
CID 42876329
N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-1-amine
CID 42878127
2-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46078929
N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 42690436
1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde
CID 42875353
4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 42877701
3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42877689
2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide
CID 46078862

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 46080849) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCN(Cc1ccccc1C(F)(F)F)Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is JJFIYQFWHRTUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N5/c1-4-12-34(18-21-8-5-6-11-25(21)27(29,30)31)19-24-20(2)32-36(23-10-7-9-22(28)17-23)26(24)35-15-13-33(3)14-16-35/h5-11,17H,4,12-16,18-19H2,1-3H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 503.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 46080849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).