[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate

C17H18F3N3O3 — CID 123446000

IUPAC[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCc1cc(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)15-10-14(23(22-15)13-6-8-25-9-7-13)11-26-16(24)21-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,21,24)
InChIKeyPVCOEJLTCUHKML-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.00
Rot. Bonds4

About [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate

[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate (PubChem CID 123446000) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
PubChem CID123446000
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCc1cc(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)15-10-14(23(22-15)13-6-8-25-9-7-13)11-26-16(24)21-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,21,24)
InChIKeyPVCOEJLTCUHKML-UHFFFAOYSA-N
XLogP4.00
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The IUPAC name of [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate (CID 123446000) is [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The canonical SMILES for [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate is O=C(Nc1ccccc1)OCc1cc(C(F)(F)F)nn1C1CCOCC1.
What is the InChIKey of [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The InChIKey is PVCOEJLTCUHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c18-17(19,20)15-10-14(23(22-15)13-6-8-25-9-7-13)11-26-16(24)21-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,21,24).
What are the key properties of [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate has a molecular weight of 369.34 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 123446000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).