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

C23H16FN3O3 — CID 45267752

IUPAC4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3ccccc3F)n(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C23H16FN3O3/c24-18-4-2-1-3-17(18)20-12-19(14-5-7-15(8-6-14)23(25)28)26-27(20)16-9-10-21-22(11-16)30-13-29-21/h1-12H,13H2,(H2,25,28)
InChIKeyFADYWEXVZFZUIC-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.17
Rot. Bonds4

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

4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide (PubChem CID 45267752) has the molecular formula C23H16FN3O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide
PubChem CID45267752
Molecular FormulaC23H16FN3O3
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3ccccc3F)n(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C23H16FN3O3/c24-18-4-2-1-3-17(18)20-12-19(14-5-7-15(8-6-14)23(25)28)26-27(20)16-9-10-21-22(11-16)30-13-29-21/h1-12H,13H2,(H2,25,28)
InChIKeyFADYWEXVZFZUIC-UHFFFAOYSA-N
XLogP4.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
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]benzamide?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide (CID 45267752) is 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide is NC(=O)c1ccc(-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]benzamide?
The InChIKey is FADYWEXVZFZUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3/c24-18-4-2-1-3-17(18)20-12-19(14-5-7-15(8-6-14)23(25)28)26-27(20)16-9-10-21-22(11-16)30-13-29-21/h1-12H,13H2,(H2,25,28).
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide?
4-[1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazol-3-yl]benzamide has a molecular weight of 401.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 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]benzamide is sourced from PubChem (CID 45267752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).