3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile

C25H18N6 — CID 46907111

IUPAC3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(-c2c(-c3ccc4ncccc4n3)cnn2Cc2cccc(C#N)c2)n1
InChIInChI=1S/C25H18N6/c1-17-5-2-8-24(29-17)25-20(21-10-11-22-23(30-21)9-4-12-27-22)15-28-31(25)16-19-7-3-6-18(13-19)14-26/h2-13,15H,16H2,1H3
InChIKeyXRPBBRSXOKJEFZ-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.78
Rot. Bonds4

About 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile

3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile (PubChem CID 46907111) has the molecular formula C25H18N6 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile
PubChem CID46907111
Molecular FormulaC25H18N6
Molecular Weight402.46 g/mol
Exact Mass402.16
IUPAC Name3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(-c2c(-c3ccc4ncccc4n3)cnn2Cc2cccc(C#N)c2)n1
InChIInChI=1S/C25H18N6/c1-17-5-2-8-24(29-17)25-20(21-10-11-22-23(30-21)9-4-12-27-22)15-28-31(25)16-19-7-3-6-18(13-19)14-26/h2-13,15H,16H2,1H3
InChIKeyXRPBBRSXOKJEFZ-UHFFFAOYSA-N
XLogP4.78
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile (CID 46907111) is 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile is Cc1cccc(-c2c(-c3ccc4ncccc4n3)cnn2Cc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is XRPBBRSXOKJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6/c1-17-5-2-8-24(29-17)25-20(21-10-11-22-23(30-21)9-4-12-27-22)15-28-31(25)16-19-7-3-6-18(13-19)14-26/h2-13,15H,16H2,1H3.
What are the key properties of 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile?
3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 402.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-methyl-2-pyridinyl)-4-(1,5-naphthyridin-2-yl)pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 46907111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).