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

C21H24F7N3O5 — CID 118745885

IUPAC1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1ncc2c1C(COC)CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O.2C2HF3O2/c1-3-21-17-14(8-19-21)10-20(11-15(17)12-22-2)9-13-4-6-16(18)7-5-13;2*3-2(4,5)1(6)7/h4-8,15H,3,9-12H2,1-2H3;2*(H,6,7)
InChIKeyKXORSYGALGGPPF-UHFFFAOYSA-N
MW531.43 g/mol
LogP4.05
Rot. Bonds5

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

1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745885) has the molecular formula C21H24F7N3O5 and a molecular weight of 531.43 g/mol. Its IUPAC name is 1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745885
Molecular FormulaC21H24F7N3O5
Molecular Weight531.43 g/mol
Exact Mass531.16
IUPAC Name1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1ncc2c1C(COC)CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O.2C2HF3O2/c1-3-21-17-14(8-19-21)10-20(11-15(17)12-22-2)9-13-4-6-16(18)7-5-13;2*3-2(4,5)1(6)7/h4-8,15H,3,9-12H2,1-2H3;2*(H,6,7)
InChIKeyKXORSYGALGGPPF-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
CID 131653755
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
2-[[1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 118739275
2-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155828740
(7R)-1-ethyl-7-(methoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
CID 97382785
[1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(3-fluorophenyl)methanone
CID 131658305
7-(ethoxymethyl)-1-ethyl-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746835
5-[(4-fluorophenyl)methyl]-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844898
1-ethyl-4-(methoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155862420
[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(furan-2-yl)methanone
CID 97382796
[(7R)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(furan-2-yl)methanone
CID 97382797

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CCn1ncc2c1C(COC)CN(Cc1ccc(F)cc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KXORSYGALGGPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O.2C2HF3O2/c1-3-21-17-14(8-19-21)10-20(11-15(17)12-22-2)9-13-4-6-16(18)7-5-13;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 1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-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 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).