4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid

C17H14F3N7O3 — CID 135584120

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCNCC1=C(C#N)C(c2cccc3nonc23)c2cn[nH]c2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13N7O.C2HF3O2/c1-17-7-12-9(5-16)13(10-6-18-20-15(10)19-12)8-3-2-4-11-14(8)22-23-21-11;3-2(4,5)1(6)7/h2-4,6,13,17H,7H2,1H3,(H2,18,19,20);(H,6,7)
InChIKeyUBDCZTCOUJDJBS-UHFFFAOYSA-N
MW421.34 g/mol
LogP2.13
Rot. Bonds3

About 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid

4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 135584120) has the molecular formula C17H14F3N7O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID135584120
Molecular FormulaC17H14F3N7O3
Molecular Weight421.34 g/mol
Exact Mass421.11
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCNCC1=C(C#N)C(c2cccc3nonc23)c2cn[nH]c2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13N7O.C2HF3O2/c1-17-7-12-9(5-16)13(10-6-18-20-15(10)19-12)8-3-2-4-11-14(8)22-23-21-11;3-2(4,5)1(6)7/h2-4,6,13,17H,7H2,1H3,(H2,18,19,20);(H,6,7)
InChIKeyUBDCZTCOUJDJBS-UHFFFAOYSA-N
XLogP2.13
TPSA152.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 135584120) is 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid is CNCC1=C(C#N)C(c2cccc3nonc23)c2cn[nH]c2N1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is UBDCZTCOUJDJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O.C2HF3O2/c1-17-7-12-9(5-16)13(10-6-18-20-15(10)19-12)8-3-2-4-11-14(8)22-23-21-11;3-2(4,5)1(6)7/h2-4,6,13,17H,7H2,1H3,(H2,18,19,20);(H,6,7).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid?
4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 421.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-6-(methylaminomethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135584120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).