3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

C17H22F3N3O3S — CID 118744537

IUPAC3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCc1nn(C)c2c1CN(Cc1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-3-19-11-14-13-10-18(9-12-5-4-8-20-12)7-6-15(13)17(2)16-14;3-2(4,5)1(6)7/h4-5,8H,3,6-7,9-11H2,1-2H3;(H,6,7)
InChIKeyFQYKSZUHQRVSDY-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.21
Rot. Bonds5

About 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118744537) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118744537
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCc1nn(C)c2c1CN(Cc1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-3-19-11-14-13-10-18(9-12-5-4-8-20-12)7-6-15(13)17(2)16-14;3-2(4,5)1(6)7/h4-5,8H,3,6-7,9-11H2,1-2H3;(H,6,7)
InChIKeyFQYKSZUHQRVSDY-UHFFFAOYSA-N
XLogP3.21
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-6-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yloxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 97381627
3-(methoxymethyl)-1-propan-2-yl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 97381633
3-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 97381639
1-methyl-3-(propan-2-yloxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97405717
1-(cyclopropylmethyl)-3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97405741
3-(cyclopropylmethoxymethyl)-1-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 97405825
3-(cyclopropylmethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97410176
3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97519889
1-(cyclopropylmethyl)-3-(ethoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97519902
[1-(cyclopropylmethyl)-3-(methoxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl](3-methyl-2-thienyl)methanone
CID 71837252
ethyl 5-[(phenylthio)acetyl]-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26230253
1-(cyclopropylmethyl)-3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 118742253

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 118744537) is 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is CCOCc1nn(C)c2c1CN(Cc1cccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is FQYKSZUHQRVSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c1-3-19-11-14-13-10-18(9-12-5-4-8-20-12)7-6-15(13)17(2)16-14;3-2(4,5)1(6)7/h4-5,8H,3,6-7,9-11H2,1-2H3;(H,6,7).
What are the key properties of 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-1-methyl-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).