3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C21H26F6N4O6 — CID 118745961

About 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745961) has the molecular formula C21H26F6N4O6 and a molecular weight of 544.45 g/mol. Its IUPAC name is 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745961
• Molecular Formula: C21H26F6N4O6
• Molecular Weight: 544.45 g/mol
• Exact Mass: 544.18
• IUPAC Name: 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1c2c(cnn2CC2CC2)CCN1Cc1cc(C)on1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N4O2.2C2HF3O2/c1-12-7-15(19-23-12)10-20-6-5-14-8-18-21(9-13-3-4-13)17(14)16(20)11-22-2;2*3-2(4,5)1(6)7/h7-8,13,16H,3-6,9-11H2,1-2H3;2*(H,6,7)
• InChIKey: DLCVUZIWMXBJJK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 118745961) is 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is COCC1c2c(cnn2CC2CC2)CCN1Cc1cc(C)on1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DLCVUZIWMXBJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.2C2HF3O2/c1-12-7-15(19-23-12)10-20-6-5-14-8-18-21(9-13-3-4-13)17(14)16(20)11-22-2;2*3-2(4,5)1(6)7/h7-8,13,16H,3-6,9-11H2,1-2H3;2*(H,6,7).

What are the key properties of 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).