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

C23H16N4O2 — CID 45272029

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile
SMILESCc1cccc(-n2nc(-c3ccc(C#N)cc3)cc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H16N4O2/c1-15-3-2-4-23(25-15)27-20(18-9-10-21-22(11-18)29-14-28-21)12-19(26-27)17-7-5-16(13-24)6-8-17/h2-12H,14H2,1H3
InChIKeyDJGSTUHMQLLBGH-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.51
Rot. Bonds3

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

4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile (PubChem CID 45272029) has the molecular formula C23H16N4O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile
PubChem CID45272029
Molecular FormulaC23H16N4O2
Molecular Weight380.41 g/mol
Exact Mass380.13
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile
SMILESCc1cccc(-n2nc(-c3ccc(C#N)cc3)cc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H16N4O2/c1-15-3-2-4-23(25-15)27-20(18-9-10-21-22(11-18)29-14-28-21)12-19(26-27)17-7-5-16(13-24)6-8-17/h2-12H,14H2,1H3
InChIKeyDJGSTUHMQLLBGH-UHFFFAOYSA-N
XLogP4.51
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile (CID 45272029) is 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile is Cc1cccc(-n2nc(-c3ccc(C#N)cc3)cc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile?
The InChIKey is DJGSTUHMQLLBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2/c1-15-3-2-4-23(25-15)27-20(18-9-10-21-22(11-18)29-14-28-21)12-19(26-27)17-7-5-16(13-24)6-8-17/h2-12H,14H2,1H3.
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile?
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile has a molecular weight of 380.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 45272029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).