5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile

C17H13N5O — CID 25218424

IUPAC5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCNCc1[nH]nc2cccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIInChI=1S/C17H13N5O/c1-20-10-15-17-14(21-22-15)3-2-4-16(17)23-13-6-11(8-18)5-12(7-13)9-19/h2-7,20H,10H2,1H3,(H,21,22)
InChIKeyGRLLIRKDPSDACJ-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.82
Rot. Bonds4

About 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile

5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile (PubChem CID 25218424) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile
PubChem CID25218424
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCNCc1[nH]nc2cccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIInChI=1S/C17H13N5O/c1-20-10-15-17-14(21-22-15)3-2-4-16(17)23-13-6-11(8-18)5-12(7-13)9-19/h2-7,20H,10H2,1H3,(H,21,22)
InChIKeyGRLLIRKDPSDACJ-UHFFFAOYSA-N
XLogP2.82
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile (CID 25218424) is 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile is CNCc1[nH]nc2cccc(Oc3cc(C#N)cc(C#N)c3)c12.
What is the InChIKey of 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
The InChIKey is GRLLIRKDPSDACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O/c1-20-10-15-17-14(21-22-15)3-2-4-16(17)23-13-6-11(8-18)5-12(7-13)9-19/h2-7,20H,10H2,1H3,(H,21,22).
What are the key properties of 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile?
5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile has a molecular weight of 303.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(methylaminomethyl)-2H-indazol-4-yl]oxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 25218424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).