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

C18H24F3N3O3S — CID 171692567

IUPAC2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCn1cc2c(n1)CN(Cc1ccc(C)s1)CC2COC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-4-19-9-15-13(11-20-3)7-18(10-16(15)17-19)8-14-6-5-12(2)21-14;3-2(4,5)1(6)7/h5-6,9,13H,4,7-8,10-11H2,1-3H3;(H,6,7)
InChIKeyXKYGYWHRGGLEMP-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.65
Rot. Bonds5

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

2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171692567) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID171692567
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCn1cc2c(n1)CN(Cc1ccc(C)s1)CC2COC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-4-19-9-15-13(11-20-3)7-18(10-16(15)17-19)8-14-6-5-12(2)21-14;3-2(4,5)1(6)7/h5-6,9,13H,4,7-8,10-11H2,1-3H3;(H,6,7)
InChIKeyXKYGYWHRGGLEMP-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155862420
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155855650
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746695
2-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155828740
6-(furan-2-ylmethyl)-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155829954
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694918
4-(cyclopropylmethoxymethyl)-6-(cyclopropylmethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118745407
2-[[2-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155828623
(7S)-7-(methoxymethyl)-2-methyl-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382463
(7S)-7-(methoxymethyl)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383247
(7S)-7-(ethoxymethyl)-2-ethyl-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382559

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 171692567) is 2-ethyl-4-(methoxymethyl)-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 2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is CCn1cc2c(n1)CN(Cc1ccc(C)s1)CC2COC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is XKYGYWHRGGLEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.C2HF3O2/c1-4-19-9-15-13(11-20-3)7-18(10-16(15)17-19)8-14-6-5-12(2)21-14;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 2-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
2-ethyl-4-(methoxymethyl)-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 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(methoxymethyl)-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 171692567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).