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)

C20H25F6N3O5S — CID 155862420

IUPAC1-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1ncc2c1CN(Cc1ccc(C)s1)CC2COC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.2C2HF3O2/c1-4-19-16-10-18(9-14-6-5-12(2)21-14)8-13(11-20-3)15(16)7-17-19;2*3-2(4,5)1(6)7/h5-7,13H,4,8-11H2,1-3H3;2*(H,6,7)
InChIKeyIURDABVYTIZJJR-UHFFFAOYSA-N
MW533.49 g/mol
LogP4.29
Rot. Bonds5

About 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)

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) (PubChem CID 155862420) has the molecular formula C20H25F6N3O5S and a molecular weight of 533.49 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155862420
Molecular FormulaC20H25F6N3O5S
Molecular Weight533.49 g/mol
Exact Mass533.14
IUPAC Name1-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1ncc2c1CN(Cc1ccc(C)s1)CC2COC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.2C2HF3O2/c1-4-19-16-10-18(9-14-6-5-12(2)21-14)8-13(11-20-3)15(16)7-17-19;2*3-2(4,5)1(6)7/h5-7,13H,4,8-11H2,1-3H3;2*(H,6,7)
InChIKeyIURDABVYTIZJJR-UHFFFAOYSA-N
XLogP4.29
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
(7R)-1-ethyl-7-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
CID 97382785
1-(cyclopropylmethyl)-4-(methoxymethyl)-6-(thiophen-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694396
(4R)-6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 97368057
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-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745885
N,N-dimethyl-2-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 171693884
6-(1,3-benzodioxol-5-ylmethyl)-4-(ethoxymethyl)-1-ethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 131639251
[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol;2,2,2-trifluoroacetic acid
CID 155857609
(7S)-7-(methoxymethyl)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97383247
(7S)-7-(methoxymethyl)-2-methyl-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382463
5-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171690003

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCn1ncc2c1CN(Cc1ccc(C)s1)CC2COC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is IURDABVYTIZJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.2C2HF3O2/c1-4-19-16-10-18(9-14-6-5-12(2)21-14)8-13(11-20-3)15(16)7-17-19;2*3-2(4,5)1(6)7/h5-7,13H,4,8-11H2,1-3H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 533.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155862420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).