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

C24H28F3N3 — CID 159159895

IUPACN-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Cc2ccccc2)c1C
InChIInChI=1S/C24H28F3N3/c1-4-5-11-30(3)16-20-15-28-29-23(20)22-14-21(24(25,26)27)13-19(17(22)2)12-18-9-7-6-8-10-18/h6-10,13-15H,4-5,11-12,16H2,1-3H3,(H,28,29)
InChIKeyPDWGFCLYEJSTJN-UHFFFAOYSA-N
MW415.50 g/mol
LogP6.23
Rot. Bonds8

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

N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 159159895) has the molecular formula C24H28F3N3 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID159159895
Molecular FormulaC24H28F3N3
Molecular Weight415.50 g/mol
Exact Mass415.22
IUPAC NameN-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Cc2ccccc2)c1C
InChIInChI=1S/C24H28F3N3/c1-4-5-11-30(3)16-20-15-28-29-23(20)22-14-21(24(25,26)27)13-19(17(22)2)12-18-9-7-6-8-10-18/h6-10,13-15H,4-5,11-12,16H2,1-3H3,(H,28,29)
InChIKeyPDWGFCLYEJSTJN-UHFFFAOYSA-N
XLogP6.23
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 85473275
N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158645742
N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 129303430
5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
CID 158216691
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162290999
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159938463
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715
N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 158486957
4-benzyl-5-(trifluoromethyl)-1H-pyrazole
CID 121219370
3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-ethylbenzamide
CID 162276236
N'-[[5-[4-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 85472895

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 159159895) is N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Cc2ccccc2)c1C.
What is the InChIKey of N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is PDWGFCLYEJSTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3/c1-4-5-11-30(3)16-20-15-28-29-23(20)22-14-21(24(25,26)27)13-19(17(22)2)12-18-9-7-6-8-10-18/h6-10,13-15H,4-5,11-12,16H2,1-3H3,(H,28,29).
What are the key properties of N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 415.50 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 159159895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).