3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile

C26H19N5 — CID 46907108

IUPAC3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C26H19N5/c1-18-5-2-9-25(29-18)26-23(21-10-11-24-22(14-21)8-4-12-28-24)17-31(30-26)16-20-7-3-6-19(13-20)15-27/h2-14,17H,16H2,1H3
InChIKeyXEKBOOWAGDGLKF-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.39
Rot. Bonds4

About 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile

3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile (PubChem CID 46907108) has the molecular formula C26H19N5 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile
PubChem CID46907108
Molecular FormulaC26H19N5
Molecular Weight401.47 g/mol
Exact Mass401.16
IUPAC Name3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C26H19N5/c1-18-5-2-9-25(29-18)26-23(21-10-11-24-22(14-21)8-4-12-28-24)17-31(30-26)16-20-7-3-6-19(13-20)15-27/h2-14,17H,16H2,1H3
InChIKeyXEKBOOWAGDGLKF-UHFFFAOYSA-N
XLogP5.39
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile (CID 46907108) is 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile is Cc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1.
What is the InChIKey of 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile?
The InChIKey is XEKBOOWAGDGLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5/c1-18-5-2-9-25(29-18)26-23(21-10-11-24-22(14-21)8-4-12-28-24)17-31(30-26)16-20-7-3-6-19(13-20)15-27/h2-14,17H,16H2,1H3.
What are the key properties of 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile?
3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 46907108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).