2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid

C25H26F3N3O6 — CID 155868125

IUPAC2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OCC(=O)N2CCc3[nH]nc(-c4ccc(OC)cc4)c3CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O4.C2HF3O2/c1-28-17-5-3-16(4-6-17)23-20-11-13-26(14-12-21(20)24-25-23)22(27)15-30-19-9-7-18(29-2)8-10-19;3-2(4,5)1(6)7/h3-10H,11-15H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyOCHQGFQSELHBEV-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.73
Rot. Bonds6

About 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid

2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155868125) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155868125
Molecular FormulaC25H26F3N3O6
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Name2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OCC(=O)N2CCc3[nH]nc(-c4ccc(OC)cc4)c3CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O4.C2HF3O2/c1-28-17-5-3-16(4-6-17)23-20-11-13-26(14-12-21(20)24-25-23)22(27)15-30-19-9-7-18(29-2)8-10-19;3-2(4,5)1(6)7/h3-10H,11-15H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyOCHQGFQSELHBEV-UHFFFAOYSA-N
XLogP3.73
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]-2-(2,4,6-trifluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155867900
2-ethoxy-1-[3-(4-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868296
2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 121442780
(E)-1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 108750187
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
2-(4-methoxyphenoxy)-1-[4-(4-phenylbenzoyl)piperazin-1-yl]ethanone
CID 2877986
2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868130
3-(4-fluorophenyl)-6-(oxan-4-yl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155841839
1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one
CID 108750234
2,2,2-trifluoro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533453
[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride
CID 154884508

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155868125) is 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid is COc1ccc(OCC(=O)N2CCc3[nH]nc(-c4ccc(OC)cc4)c3CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OCHQGFQSELHBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4.C2HF3O2/c1-28-17-5-3-16(4-6-17)23-20-11-13-26(14-12-21(20)24-25-23)22(27)15-30-19-9-7-18(29-2)8-10-19;3-2(4,5)1(6)7/h3-10H,11-15H2,1-2H3,(H,24,25);(H,6,7).
What are the key properties of 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 521.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).