[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate

C17H18F3N3O3 — CID 66760202

IUPAC[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESNC(=O)OC(c1ccccc1)c1cc(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)14-10-13(23(22-14)12-6-8-25-9-7-12)15(26-16(21)24)11-4-2-1-3-5-11/h1-5,10,12,15H,6-9H2,(H2,21,24)
InChIKeyKVBAYHQTKKWMDH-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.44
Rot. Bonds4

About [[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate

[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate (PubChem CID 66760202) 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]-phenylmethyl] carbamate.

Molecular Properties

Compound Name[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
PubChem CID66760202
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESNC(=O)OC(c1ccccc1)c1cc(C(F)(F)F)nn1C1CCOCC1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)14-10-13(23(22-14)12-6-8-25-9-7-12)15(26-16(21)24)11-4-2-1-3-5-11/h1-5,10,12,15H,6-9H2,(H2,21,24)
InChIKeyKVBAYHQTKKWMDH-UHFFFAOYSA-N
XLogP3.44
TPSA79.37 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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Pyrazole-1-ethanol, 3,5-dimethyl-alpha-phenyl-, 1-acetate
CID 658211
[(2R)-1-[5-(oxolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589814
5-(1,4-Dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole
CID 155518972
[5-(Carbamoyloxymethyl)-1,3-diphenyl-pyrazol-4-yl]methyl carbamate
CID 383139
3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole
CID 58044442
[[1-Pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
CID 66759992
[[1-[(4-Methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
CID 66760194
[[1-(3-Methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
CID 66760422
[1-[1-[(4-Methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate
CID 66760693
tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 66780608
[(2R,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate
CID 67128091
[(2S,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate
CID 67128092

Frequently Asked Questions

What is the IUPAC name of [[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The IUPAC name of [[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate (CID 66760202) is [[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate.
What is the SMILES notation for [[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The canonical SMILES for [[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate is NC(=O)OC(c1ccccc1)c1cc(C(F)(F)F)nn1C1CCOCC1.
What is the InChIKey of [[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The InChIKey is KVBAYHQTKKWMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c18-17(19,20)14-10-13(23(22-14)12-6-8-25-9-7-12)15(26-16(21)24)11-4-2-1-3-5-11/h1-5,10,12,15H,6-9H2,(H2,21,24).
What are the key properties of [[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
[[1-(oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate has a molecular weight of 369.34 g/mol, XLogP of 3.44, 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]-phenylmethyl] carbamate is sourced from PubChem (CID 66760202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).