8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C15H15F3N2O2 — CID 126835418

IUPAC8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2c(c1)OCCCC2O
InChIInChI=1S/C15H15F3N2O2/c1-20-11(8-14(19-20)15(16,17)18)9-4-5-10-12(21)3-2-6-22-13(10)7-9/h4-5,7-8,12,21H,2-3,6H2,1H3
InChIKeyJMYXPCHICYGVOF-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.31
Rot. Bonds1

About 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 126835418) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID126835418
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2c(c1)OCCCC2O
InChIInChI=1S/C15H15F3N2O2/c1-20-11(8-14(19-20)15(16,17)18)9-4-5-10-12(21)3-2-6-22-13(10)7-9/h4-5,7-8,12,21H,2-3,6H2,1H3
InChIKeyJMYXPCHICYGVOF-UHFFFAOYSA-N
XLogP3.31
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol with MolForge

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Related Compounds

1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
CID 72922007
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyrrolidin-1-ylpyridine
CID 166275105
2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol
CID 123426090
1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea
CID 126440780
ethane;1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-one
CID 178058226
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanone
CID 82132469
4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one
CID 166175843
(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 115410725
1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid
CID 167840125
(5S)-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 79014200
1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3R)-thiolan-3-yl]urea
CID 97453265
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144

Frequently Asked Questions

What is the IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 126835418) is 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is Cn1nc(C(F)(F)F)cc1-c1ccc2c(c1)OCCCC2O.
What is the InChIKey of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is JMYXPCHICYGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-20-11(8-14(19-20)15(16,17)18)9-4-5-10-12(21)3-2-6-22-13(10)7-9/h4-5,7-8,12,21H,2-3,6H2,1H3.
What are the key properties of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 312.29 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 126835418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).