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

C24H21F6N3O4 — CID 155867900

IUPAC1-[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
SMILESCOc1ccc(-c2n[nH]c3c2CCN(C(=O)Cc2c(F)cc(F)cc2F)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F3N3O2.C2HF3O2/c1-30-15-4-2-13(3-5-15)22-16-6-8-28(9-7-20(16)26-27-22)21(29)12-17-18(24)10-14(23)11-19(17)25;3-2(4,5)1(6)7/h2-5,10-11H,6-9,12H2,1H3,(H,26,27);(H,6,7)
InChIKeyJRQGHKIBGJPMED-UHFFFAOYSA-N
MW529.44 g/mol
LogP4.31
Rot. Bonds4

About 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

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 (PubChem CID 155867900) has the molecular formula C24H21F6N3O4 and a molecular weight of 529.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155867900
Molecular FormulaC24H21F6N3O4
Molecular Weight529.44 g/mol
Exact Mass529.14
IUPAC Name1-[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
SMILESCOc1ccc(-c2n[nH]c3c2CCN(C(=O)Cc2c(F)cc(F)cc2F)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F3N3O2.C2HF3O2/c1-30-15-4-2-13(3-5-15)22-16-6-8-28(9-7-20(16)26-27-22)21(29)12-17-18(24)10-14(23)11-19(17)25;3-2(4,5)1(6)7/h2-5,10-11H,6-9,12H2,1H3,(H,26,27);(H,6,7)
InChIKeyJRQGHKIBGJPMED-UHFFFAOYSA-N
XLogP4.31
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2n[nH]c3c2CCN(C(=O)Cc2c(F)cc(F)cc2F)CC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JRQGHKIBGJPMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2.C2HF3O2/c1-30-15-4-2-13(3-5-15)22-16-6-8-28(9-7-20(16)26-27-22)21(29)12-17-18(24)10-14(23)11-19(17)25;3-2(4,5)1(6)7/h2-5,10-11H,6-9,12H2,1H3,(H,26,27);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 529.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155867900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).