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

C18H24F3N3O3S — CID 155834986

IUPAC4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2ccc(C)s2)Cc2nn(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-4-20-11-13-7-19(8-14-6-5-12(2)21-14)10-16-15(13)9-18(3)17-16;3-2(4,5)1(6)7/h5-6,9,13H,4,7-8,10-11H2,1-3H3;(H,6,7)
InChIKeyDWAHUXAIBOWNGT-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.56
Rot. Bonds5

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

4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155834986) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155834986
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2ccc(C)s2)Cc2nn(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-4-20-11-13-7-19(8-14-6-5-12(2)21-14)10-16-15(13)9-18(3)17-16;3-2(4,5)1(6)7/h5-6,9,13H,4,7-8,10-11H2,1-3H3;(H,6,7)
InChIKeyDWAHUXAIBOWNGT-UHFFFAOYSA-N
XLogP3.56
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 155834986) is 4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is CCOCC1CN(Cc2ccc(C)s2)Cc2nn(C)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is DWAHUXAIBOWNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.C2HF3O2/c1-4-20-11-13-7-19(8-14-6-5-12(2)21-14)10-16-15(13)9-18(3)17-16;3-2(4,5)1(6)7/h5-6,9,13H,4,7-8,10-11H2,1-3H3;(H,6,7).
What are the key properties of 4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 419.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-2-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).