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

C20H24F3N3O4 — CID 155868296

IUPAC2-ethoxy-1-[3-(4-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCc2[nH]nc(-c3ccc(C)cc3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-3-23-12-17(22)21-10-8-15-16(9-11-21)19-20-18(15)14-6-4-13(2)5-7-14;3-2(4,5)1(6)7/h4-7H,3,8-12H2,1-2H3,(H,19,20);(H,6,7)
InChIKeyDJWCNKIFIQADDD-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 155868296) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-ethoxy-1-[3-(4-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155868296
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name2-ethoxy-1-[3-(4-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCc2[nH]nc(-c3ccc(C)cc3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-3-23-12-17(22)21-10-8-15-16(9-11-21)19-20-18(15)14-6-4-13(2)5-7-14;3-2(4,5)1(6)7/h4-7H,3,8-12H2,1-2H3,(H,19,20);(H,6,7)
InChIKeyDJWCNKIFIQADDD-UHFFFAOYSA-N
XLogP2.98
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCC(=O)N1CCc2[nH]nc(-c3ccc(C)cc3)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DJWCNKIFIQADDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C2HF3O2/c1-3-23-12-17(22)21-10-8-15-16(9-11-21)19-20-18(15)14-6-4-13(2)5-7-14;3-2(4,5)1(6)7/h4-7H,3,8-12H2,1-2H3,(H,19,20);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 427.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155868296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).