4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile

C23H15N3O2 — CID 141141743

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H15N3O2/c24-14-16-6-8-17(9-7-16)20-13-21(26(25-20)19-4-2-1-3-5-19)18-10-11-22-23(12-18)28-15-27-22/h1-13H,15H2
InChIKeyVNKGESKZXBHIIH-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.81
Rot. Bonds3

About 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile

4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile (PubChem CID 141141743) has the molecular formula C23H15N3O2 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
PubChem CID141141743
Molecular FormulaC23H15N3O2
Molecular Weight365.39 g/mol
Exact Mass365.12
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H15N3O2/c24-14-16-6-8-17(9-7-16)20-13-21(26(25-20)19-4-2-1-3-5-19)18-10-11-22-23(12-18)28-15-27-22/h1-13H,15H2
InChIKeyVNKGESKZXBHIIH-UHFFFAOYSA-N
XLogP4.81
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile
CID 45272029
4-[5-(bromomethyl)-1-phenylpyrazol-3-yl]benzonitrile
CID 156784166
1,3,5-triphenylpyrazole
CID 626614
5-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)pyrazole-3-carbonitrile
CID 82220217
4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile
CID 142669585
4-(5-chloro-3-phenylpyrazol-1-yl)benzonitrile
CID 66020965
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)pyrazole-3-carbonitrile
CID 94962081
4-(1-methyl-5-phenylpyrazol-3-yl)benzonitrile
CID 143438272
5-(1,3-benzodioxol-5-yl)-3-bromo-1-(4-fluorophenyl)pyrazole
CID 54763252
4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile
CID 4003600

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile (CID 141141743) is 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile?
The InChIKey is VNKGESKZXBHIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O2/c24-14-16-6-8-17(9-7-16)20-13-21(26(25-20)19-4-2-1-3-5-19)18-10-11-22-23(12-18)28-15-27-22/h1-13H,15H2.
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile?
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile has a molecular weight of 365.39 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 141141743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).