1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O5S — CID 118746349

About 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746349) has the molecular formula C21H25F6N3O5S and a molecular weight of 545.50 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746349
• Molecular Formula: C21H25F6N3O5S
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.14
• IUPAC Name: 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1c2c(cnn2CC2CC2)CCN1Cc1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N3OS.2C2HF3O2/c1-21-12-16-17-14(9-18-20(17)10-13-4-5-13)6-7-19(16)11-15-3-2-8-22-15;2*3-2(4,5)1(6)7/h2-3,8-9,13,16H,4-7,10-12H2,1H3;2*(H,6,7)
• InChIKey: WKMZISWLAPHHTC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746349) is 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is COCC1c2c(cnn2CC2CC2)CCN1Cc1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WKMZISWLAPHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.2C2HF3O2/c1-21-12-16-17-14(9-18-20(17)10-13-4-5-13)6-7-19(16)11-15-3-2-8-22-15;2*3-2(4,5)1(6)7/h2-3,8-9,13,16H,4-7,10-12H2,1H3;2*(H,6,7).

What are the key properties of 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).