4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C19H23F4N3O3 — CID 118745188

IUPAC4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2ccc(F)cc2)Cc2nn(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O.C2HF3O2/c1-3-22-12-14-9-21(8-13-4-6-15(18)7-5-13)11-17-16(14)10-20(2)19-17;3-2(4,5)1(6)7/h4-7,10,14H,3,8-9,11-12H2,1-2H3;(H,6,7)
InChIKeyPVMMCWJEFCXEQH-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.33
Rot. Bonds5

About 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118745188) has the molecular formula C19H23F4N3O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118745188
Molecular FormulaC19H23F4N3O3
Molecular Weight417.40 g/mol
Exact Mass417.17
IUPAC Name4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2ccc(F)cc2)Cc2nn(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O.C2HF3O2/c1-3-22-12-14-9-21(8-13-4-6-15(18)7-5-13)11-17-16(14)10-20(2)19-17;3-2(4,5)1(6)7/h4-7,10,14H,3,8-9,11-12H2,1-2H3;(H,6,7)
InChIKeyPVMMCWJEFCXEQH-UHFFFAOYSA-N
XLogP3.33
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 118745188) is 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is CCOCC1CN(Cc2ccc(F)cc2)Cc2nn(C)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is PVMMCWJEFCXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O.C2HF3O2/c1-3-22-12-14-9-21(8-13-4-6-15(18)7-5-13)11-17-16(14)10-20(2)19-17;3-2(4,5)1(6)7/h4-7,10,14H,3,8-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 417.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).