4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile

C23H14FN3O2 — CID 45271146

IUPAC4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3F)n(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C23H14FN3O2/c24-19-4-2-1-3-18(19)21-12-20(16-7-5-15(13-25)6-8-16)26-27(21)17-9-10-22-23(11-17)29-14-28-22/h1-12H,14H2
InChIKeyUXKYLNKPWLWUFZ-UHFFFAOYSA-N
MW383.38 g/mol
LogP4.95
Rot. Bonds3

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

4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile (PubChem CID 45271146) has the molecular formula C23H14FN3O2 and a molecular weight of 383.38 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile
PubChem CID45271146
Molecular FormulaC23H14FN3O2
Molecular Weight383.38 g/mol
Exact Mass383.11
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3F)n(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C23H14FN3O2/c24-19-4-2-1-3-18(19)21-12-20(16-7-5-15(13-25)6-8-16)26-27(21)17-9-10-22-23(11-17)29-14-28-22/h1-12H,14H2
InChIKeyUXKYLNKPWLWUFZ-UHFFFAOYSA-N
XLogP4.95
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile (CID 45271146) is 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccccc3F)n(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile?
The InChIKey is UXKYLNKPWLWUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O2/c24-19-4-2-1-3-18(19)21-12-20(16-7-5-15(13-25)6-8-16)26-27(21)17-9-10-22-23(11-17)29-14-28-22/h1-12H,14H2.
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile?
4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile has a molecular weight of 383.38 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 45271146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).