1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid

C22H28F3N3O4 — CID 155828168

IUPAC1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCOCC1c2c(cnn2C)CCN1C(=O)CCc1ccccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c1-4-25-14-18-20-17(13-21-22(20)3)11-12-23(18)19(24)10-9-16-8-6-5-7-15(16)2;3-2(4,5)1(6)7/h5-8,13,18H,4,9-12,14H2,1-3H3;(H,6,7)
InChIKeyPPSXCWPWAYPVRB-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.46
Rot. Bonds6

About 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid

1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155828168) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155828168
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC Name1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCOCC1c2c(cnn2C)CCN1C(=O)CCc1ccccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c1-4-25-14-18-20-17(13-21-22(20)3)11-12-23(18)19(24)10-9-16-8-6-5-7-15(16)2;3-2(4,5)1(6)7/h5-8,13,18H,4,9-12,14H2,1-3H3;(H,6,7)
InChIKeyPPSXCWPWAYPVRB-UHFFFAOYSA-N
XLogP3.46
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155828168) is 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid is CCOCC1c2c(cnn2C)CCN1C(=O)CCc1ccccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is PPSXCWPWAYPVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.C2HF3O2/c1-4-25-14-18-20-17(13-21-22(20)3)11-12-23(18)19(24)10-9-16-8-6-5-7-15(16)2;3-2(4,5)1(6)7/h5-8,13,18H,4,9-12,14H2,1-3H3;(H,6,7).
What are the key properties of 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid?
1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).