5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one

C21H28F3N3O2 — CID 158216691

IUPAC5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(OCCCC(C)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O2/c1-4-5-8-27(3)14-17-13-25-26-20(17)16-10-18(21(22,23)24)12-19(11-16)29-9-6-7-15(2)28/h10-13H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyPYCRNRVRQSRJNY-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.08
Rot. Bonds11

About 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one

5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one (PubChem CID 158216691) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one.

Molecular Properties

Compound Name5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
PubChem CID158216691
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(OCCCC(C)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O2/c1-4-5-8-27(3)14-17-13-25-26-20(17)16-10-18(21(22,23)24)12-19(11-16)29-9-6-7-15(2)28/h10-13H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyPYCRNRVRQSRJNY-UHFFFAOYSA-N
XLogP5.08
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158645742
N-[[5-[3-(1-ethoxy-2-methylpropan-2-yl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 160556264
N-[[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
CID 158321152
N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 131982555
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159159895
N-(2-methoxyethyl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)benzamide
CID 131982691
2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol
CID 159214851
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-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine
CID 159811013

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one?
The IUPAC name of 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one (CID 158216691) is 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one.
What is the SMILES notation for 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one?
The canonical SMILES for 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one is CCCCN(C)Cc1cn[nH]c1-c1cc(OCCCC(C)=O)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one?
The InChIKey is PYCRNRVRQSRJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-4-5-8-27(3)14-17-13-25-26-20(17)16-10-18(21(22,23)24)12-19(11-16)29-9-6-7-15(2)28/h10-13H,4-9,14H2,1-3H3,(H,25,26).
What are the key properties of 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one?
5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one has a molecular weight of 411.47 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one is sourced from PubChem (CID 158216691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).