3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid

C19H19F3N4O3 — CID 170901201

IUPAC3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CNCC4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O.C2HF3O2/c1-22-14-4-2-12(3-5-14)11-21-17-16(10-20-21)15-6-7-18-8-13(15)9-19-17;3-2(4,5)1(6)7/h2-5,9-10,18H,6-8,11H2,1H3;(H,6,7)
InChIKeyCFWKNHPGNYIJJU-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.77
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid

3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid (PubChem CID 170901201) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid
PubChem CID170901201
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CNCC4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O.C2HF3O2/c1-22-14-4-2-12(3-5-14)11-21-17-16(10-20-21)15-6-7-18-8-13(15)9-19-17;3-2(4,5)1(6)7/h2-5,9-10,18H,6-8,11H2,1H3;(H,6,7)
InChIKeyCFWKNHPGNYIJJU-UHFFFAOYSA-N
XLogP2.77
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid (CID 170901201) is 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid is COc1ccc(Cn2ncc3c4c(cnc32)CNCC4)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid?
The InChIKey is CFWKNHPGNYIJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O.C2HF3O2/c1-22-14-4-2-12(3-5-14)11-21-17-16(10-20-21)15-6-7-18-8-13(15)9-19-17;3-2(4,5)1(6)7/h2-5,9-10,18H,6-8,11H2,1H3;(H,6,7).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid?
3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid has a molecular weight of 408.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170901201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).