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

C24H16F3N3O3 — CID 45267743

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C24H16F3N3O3/c25-24(26,27)17-3-1-2-4-19(17)30-20(16-9-10-21-22(11-16)33-13-32-21)12-18(29-30)14-5-7-15(8-6-14)23(28)31/h1-12H,13H2,(H2,28,31)
InChIKeyKJPKSLDPCYUJQQ-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.05
Rot. Bonds4

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

4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide (PubChem CID 45267743) has the molecular formula C24H16F3N3O3 and a molecular weight of 451.40 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide
PubChem CID45267743
Molecular FormulaC24H16F3N3O3
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C24H16F3N3O3/c25-24(26,27)17-3-1-2-4-19(17)30-20(16-9-10-21-22(11-16)33-13-32-21)12-18(29-30)14-5-7-15(8-6-14)23(28)31/h1-12H,13H2,(H2,28,31)
InChIKeyKJPKSLDPCYUJQQ-UHFFFAOYSA-N
XLogP5.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide (CID 45267743) is 4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide is NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide?
The InChIKey is KJPKSLDPCYUJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O3/c25-24(26,27)17-3-1-2-4-19(17)30-20(16-9-10-21-22(11-16)33-13-32-21)12-18(29-30)14-5-7-15(8-6-14)23(28)31/h1-12H,13H2,(H2,28,31).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide?
4-[5-(1,3-benzodioxol-5-yl)-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide has a molecular weight of 451.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 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-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 45267743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).