[4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

C18H20F3N3O3 — CID 66928989

IUPAC[4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H20F3N3O3/c1-13(25)4-2-3-9-24-11-16(10-22-24)23-17(26)27-12-14-5-7-15(8-6-14)18(19,20)21/h5-8,10-11H,2-4,9,12H2,1H3,(H,23,26)
InChIKeyIDIIRZOWDIWMAG-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.41
Rot. Bonds8

About [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

[4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928989) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66928989
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name[4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H20F3N3O3/c1-13(25)4-2-3-9-24-11-16(10-22-24)23-17(26)27-12-14-5-7-15(8-6-14)18(19,20)21/h5-8,10-11H,2-4,9,12H2,1H3,(H,23,26)
InChIKeyIDIIRZOWDIWMAG-UHFFFAOYSA-N
XLogP4.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-((1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)carbamoyl)benzoate
CID 71810161
benzyl N-[1-(2,4,6-trifluorophenyl)pyrazol-4-yl]carbamate
CID 46928460
[2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66928207
[1-(5,5-Difluoro-hexyl)-1h-pyrazol-4-yl]-carbamic acid benzyl ester
CID 66928229
(3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928264
(2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate
CID 66928278
(3,4-dimethylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928307
(6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
CID 66928390
(2,6-difluoro-3-methylphenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66928416
(2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66928424
[1-(5-oxo-hexyl)-1H-pyrazol-4-yl]-carbamic acid 2-fluoro-benzyl ester
CID 66928440
[3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
CID 66928446

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66928989) is [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is IDIIRZOWDIWMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-13(25)4-2-3-9-24-11-16(10-22-24)23-17(26)27-12-14-5-7-15(8-6-14)18(19,20)21/h5-8,10-11H,2-4,9,12H2,1H3,(H,23,26).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
[4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate has a molecular weight of 383.37 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).