N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

C20H28F3N3O — CID 157186184

IUPACN-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(OCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C20H28F3N3O/c1-5-6-9-26(4)12-16-11-24-25-19(16)15-7-8-18(27-13-14(2)3)17(10-15)20(21,22)23/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,24,25)
InChIKeyDRLYARZJWRVPIH-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.36
Rot. Bonds9

About N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 157186184) has the molecular formula C20H28F3N3O and a molecular weight of 383.46 g/mol. Its IUPAC name is N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID157186184
Molecular FormulaC20H28F3N3O
Molecular Weight383.46 g/mol
Exact Mass383.22
IUPAC NameN-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(OCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C20H28F3N3O/c1-5-6-9-26(4)12-16-11-24-25-19(16)15-7-8-18(27-13-14(2)3)17(10-15)20(21,22)23/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,24,25)
InChIKeyDRLYARZJWRVPIH-UHFFFAOYSA-N
XLogP5.36
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159938463
2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol
CID 159214851
N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162125475
N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158645742
N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 158486957
5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
CID 158216691
N-methyl-5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-N-propan-2-ylpyridin-2-amine
CID 118122192
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162290999
N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 129303430
N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 121342362
N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159159895
3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-ethylbenzamide
CID 162276236

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 157186184) is N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1ccc(OCC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is DRLYARZJWRVPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O/c1-5-6-9-26(4)12-16-11-24-25-19(16)15-7-8-18(27-13-14(2)3)17(10-15)20(21,22)23/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,24,25).
What are the key properties of N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 383.46 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 157186184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).