7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid)

C21H23F9N4O7 — CID 118747194

IUPAC7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(Cc2ccccn2)Cc2cn(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O.3C2HF3O2/c1-18-7-12-8-19(10-14-5-3-4-6-16-14)9-13(11-20-2)15(12)17-18;3*3-2(4,5)1(6)7/h3-7,13H,8-11H2,1-2H3;3*(H,6,7)
InChIKeyCRNMJFFVSHQRMY-UHFFFAOYSA-N
MW614.42 g/mol
LogP3.46
Rot. Bonds4

About 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid)

7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747194) has the molecular formula C21H23F9N4O7 and a molecular weight of 614.42 g/mol. Its IUPAC name is 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747194
Molecular FormulaC21H23F9N4O7
Molecular Weight614.42 g/mol
Exact Mass614.14
IUPAC Name7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(Cc2ccccn2)Cc2cn(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O.3C2HF3O2/c1-18-7-12-8-19(10-14-5-3-4-6-16-14)9-13(11-20-2)15(12)17-18;3*3-2(4,5)1(6)7/h3-7,13H,8-11H2,1-2H3;3*(H,6,7)
InChIKeyCRNMJFFVSHQRMY-UHFFFAOYSA-N
XLogP3.46
TPSA155.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 118747194) is 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid) is COCC1CN(Cc2ccccn2)Cc2cn(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is CRNMJFFVSHQRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.3C2HF3O2/c1-18-7-12-8-19(10-14-5-3-4-6-16-14)9-13(11-20-2)15(12)17-18;3*3-2(4,5)1(6)7/h3-7,13H,8-11H2,1-2H3;3*(H,6,7).
What are the key properties of 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 614.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).