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

C22H25F9N4O7 — CID 118747050

IUPAC1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCCn1ncc2c1C(COC)CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.3C2HF3O2/c1-3-20-16-14(8-18-20)10-19(11-15(16)12-21-2)9-13-5-4-6-17-7-13;3*3-2(4,5)1(6)7/h4-8,15H,3,9-12H2,1-2H3;3*(H,6,7)
InChIKeyNHZHZKSWCOQGSI-UHFFFAOYSA-N
MW628.45 g/mol
LogP3.94
Rot. Bonds5

About 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)

1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747050) has the molecular formula C22H25F9N4O7 and a molecular weight of 628.45 g/mol. Its IUPAC name is 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747050
Molecular FormulaC22H25F9N4O7
Molecular Weight628.45 g/mol
Exact Mass628.16
IUPAC Name1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCCn1ncc2c1C(COC)CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.3C2HF3O2/c1-3-20-16-14(8-18-20)10-19(11-15(16)12-21-2)9-13-5-4-6-17-7-13;3*3-2(4,5)1(6)7/h4-8,15H,3,9-12H2,1-2H3;3*(H,6,7)
InChIKeyNHZHZKSWCOQGSI-UHFFFAOYSA-N
XLogP3.94
TPSA155.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.45
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-(cyclopropylmethoxymethyl)-1-methyl-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
CID 118739518
7-(cyclopropylmethoxymethyl)-1-methyl-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
CID 118739628
1-[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118741020
1-[2-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118741091
1-[7-(ethoxymethyl)-2-ethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118741101
1-[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118741102
4-(methoxymethyl)-2-methyl-6-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 118741136
4-(methoxymethyl)-2-methyl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 118741139
7-(cyclopropylmethoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 118741161
2-ethyl-7-(methoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 118741207
1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118745993
2-(cyclopropylmethyl)-4-(ethoxymethyl)-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 118746225

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 118747050) is 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) is CCn1ncc2c1C(COC)CN(Cc1cccnc1)C2.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 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is NHZHZKSWCOQGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.3C2HF3O2/c1-3-20-16-14(8-18-20)10-19(11-15(16)12-21-2)9-13-5-4-6-17-7-13;3*3-2(4,5)1(6)7/h4-8,15H,3,9-12H2,1-2H3;3*(H,6,7).
What are the key properties of 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 628.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).