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

C18H20F3N3O3 — CID 66928446

IUPAC[3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H20F3N3O3/c1-13(25)5-2-3-8-24-11-16(10-22-24)23-17(26)27-12-14-6-4-7-15(9-14)18(19,20)21/h4,6-7,9-11H,2-3,5,8,12H2,1H3,(H,23,26)
InChIKeyYWFJEYCSSNXFNO-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.41
Rot. Bonds8

About [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

[3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928446) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66928446
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name[3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H20F3N3O3/c1-13(25)5-2-3-8-24-11-16(10-22-24)23-17(26)27-12-14-6-4-7-15(9-14)18(19,20)21/h4,6-7,9-11H,2-3,5,8,12H2,1H3,(H,23,26)
InChIKeyYWFJEYCSSNXFNO-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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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66928446) is [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is YWFJEYCSSNXFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-13(25)5-2-3-8-24-11-16(10-22-24)23-17(26)27-12-14-6-4-7-15(9-14)18(19,20)21/h4,6-7,9-11H,2-3,5,8,12H2,1H3,(H,23,26).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
[3-(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 [3-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).