7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine

C18H20F3N3O — CID 18800828

IUPAC7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine
SMILESCOC1=NC(Cc2cc(C(F)(F)F)nn2-c2ccccc2)CCCC1
InChIInChI=1S/C18H20F3N3O/c1-25-17-10-6-5-7-13(22-17)11-15-12-16(18(19,20)21)23-24(15)14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3
InChIKeyWGVCMUVNKJKAAM-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.42
Rot. Bonds3

About 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine

7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 18800828) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine
PubChem CID18800828
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine
SMILESCOC1=NC(Cc2cc(C(F)(F)F)nn2-c2ccccc2)CCCC1
InChIInChI=1S/C18H20F3N3O/c1-25-17-10-6-5-7-13(22-17)11-15-12-16(18(19,20)21)23-24(15)14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3
InChIKeyWGVCMUVNKJKAAM-UHFFFAOYSA-N
XLogP4.42
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine (CID 18800828) is 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine is COC1=NC(Cc2cc(C(F)(F)F)nn2-c2ccccc2)CCCC1.
What is the InChIKey of 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is WGVCMUVNKJKAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-25-17-10-6-5-7-13(22-17)11-15-12-16(18(19,20)21)23-24(15)14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3.
What are the key properties of 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine?
7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 351.37 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 18800828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).