2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol

C20H27F4N3O2 — CID 159214851

IUPAC2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(F)c(OC(CC)CO)c(C(F)(F)F)c1
InChIInChI=1S/C20H27F4N3O2/c1-4-6-7-27(3)11-14-10-25-26-18(14)13-8-16(20(22,23)24)19(17(21)9-13)29-15(5-2)12-28/h8-10,15,28H,4-7,11-12H2,1-3H3,(H,25,26)
InChIKeyGRGFJCPUMWBTTI-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.62
Rot. Bonds10

About 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol

2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol (PubChem CID 159214851) has the molecular formula C20H27F4N3O2 and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol.

Molecular Properties

Compound Name2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol
PubChem CID159214851
Molecular FormulaC20H27F4N3O2
Molecular Weight417.45 g/mol
Exact Mass417.20
IUPAC Name2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(F)c(OC(CC)CO)c(C(F)(F)F)c1
InChIInChI=1S/C20H27F4N3O2/c1-4-6-7-27(3)11-14-10-25-26-18(14)13-8-16(20(22,23)24)19(17(21)9-13)29-15(5-2)12-28/h8-10,15,28H,4-7,11-12H2,1-3H3,(H,25,26)
InChIKeyGRGFJCPUMWBTTI-UHFFFAOYSA-N
XLogP4.62
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol with MolForge

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Related Compounds

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
N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 158486957
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
5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
CID 158216691
3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-ethylbenzamide
CID 162276236
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162290999
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
N-[[5-[3-(1-ethoxy-2-methylpropan-2-yl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 160556264

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol?
The IUPAC name of 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol (CID 159214851) is 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol.
What is the SMILES notation for 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol?
The canonical SMILES for 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol is CCCCN(C)Cc1cn[nH]c1-c1cc(F)c(OC(CC)CO)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol?
The InChIKey is GRGFJCPUMWBTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4N3O2/c1-4-6-7-27(3)11-14-10-25-26-18(14)13-8-16(20(22,23)24)19(17(21)9-13)29-15(5-2)12-28/h8-10,15,28H,4-7,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol?
2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol has a molecular weight of 417.45 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol is sourced from PubChem (CID 159214851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).