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

C21H24F7N3O5 — CID 155832657

IUPAC7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(Cc2ccc(F)cc2)Cc2cnn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O.2C2HF3O2/c1-3-22-12-15-11-21(9-13-4-6-16(18)7-5-13)10-14-8-19-20(2)17(14)15;2*3-2(4,5)1(6)7/h4-8,15H,3,9-12H2,1-2H3;2*(H,6,7)
InChIKeyKHXVULYMVPFPDO-UHFFFAOYSA-N
MW531.43 g/mol
LogP3.96
Rot. Bonds5

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

7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832657) has the molecular formula C21H24F7N3O5 and a molecular weight of 531.43 g/mol. Its IUPAC name is 7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832657
Molecular FormulaC21H24F7N3O5
Molecular Weight531.43 g/mol
Exact Mass531.16
IUPAC Name7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(Cc2ccc(F)cc2)Cc2cnn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O.2C2HF3O2/c1-3-22-12-15-11-21(9-13-4-6-16(18)7-5-13)10-14-8-19-20(2)17(14)15;2*3-2(4,5)1(6)7/h4-8,15H,3,9-12H2,1-2H3;2*(H,6,7)
InChIKeyKHXVULYMVPFPDO-UHFFFAOYSA-N
XLogP3.96
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745885
7-(cyclopropylmethoxymethyl)-5-(furan-3-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155861331
7-(cyclopropylmethoxymethyl)-5-[(3-methoxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694574
7-(cyclopropylmethoxymethyl)-5-[(3-methoxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155841987
5-[(4-fluorophenyl)methyl]-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844898
4-[[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 171695067
5-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155845265
4-(ethoxymethyl)-2-methyl-6-[(1-methylpyrazol-4-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118745467
[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 118743369
[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone
CID 118739384
(7S)-7-(ethoxymethyl)-1-methyl-5-(oxan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
CID 97382737
1-[(7R)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-methoxyethanone
CID 97382738

Frequently Asked Questions

What is the IUPAC name of 7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155832657) is 7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CCOCC1CN(Cc2ccc(F)cc2)Cc2cnn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KHXVULYMVPFPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O.2C2HF3O2/c1-3-22-12-15-11-21(9-13-4-6-16(18)7-5-13)10-14-8-19-20(2)17(14)15;2*3-2(4,5)1(6)7/h4-8,15H,3,9-12H2,1-2H3;2*(H,6,7).
What are the key properties of 7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).