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

C18H21F4N3O3 — CID 118745346

IUPAC6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccc(F)cc2)Cc2nn(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN3O.C2HF3O2/c1-19-9-15-13(11-21-2)8-20(10-16(15)18-19)7-12-3-5-14(17)6-4-12;3-2(4,5)1(6)7/h3-6,9,13H,7-8,10-11H2,1-2H3;(H,6,7)
InChIKeyHKZWTMASVRPTRY-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.94
Rot. Bonds4

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

6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118745346) has the molecular formula C18H21F4N3O3 and a molecular weight of 403.38 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118745346
Molecular FormulaC18H21F4N3O3
Molecular Weight403.38 g/mol
Exact Mass403.15
IUPAC Name6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccc(F)cc2)Cc2nn(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN3O.C2HF3O2/c1-19-9-15-13(11-21-2)8-20(10-16(15)18-19)7-12-3-5-14(17)6-4-12;3-2(4,5)1(6)7/h3-6,9,13H,7-8,10-11H2,1-2H3;(H,6,7)
InChIKeyHKZWTMASVRPTRY-UHFFFAOYSA-N
XLogP2.94
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 118745346) is 6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is COCC1CN(Cc2ccc(F)cc2)Cc2nn(C)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is HKZWTMASVRPTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O.C2HF3O2/c1-19-9-15-13(11-21-2)8-20(10-16(15)18-19)7-12-3-5-14(17)6-4-12;3-2(4,5)1(6)7/h3-6,9,13H,7-8,10-11H2,1-2H3;(H,6,7).
What are the key properties of 6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 403.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).