4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide

C22H16N4O3 — CID 45269466

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccn3)n2)cc1
InChIInChI=1S/C22H16N4O3/c23-22(27)15-6-4-14(5-7-15)17-12-18(26(25-17)21-3-1-2-10-24-21)16-8-9-19-20(11-16)29-13-28-19/h1-12H,13H2,(H2,23,27)
InChIKeyNVNUCFRMZFMEGK-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.43
Rot. Bonds4

About 4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide

4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide (PubChem CID 45269466) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide
PubChem CID45269466
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccn3)n2)cc1
InChIInChI=1S/C22H16N4O3/c23-22(27)15-6-4-14(5-7-15)17-12-18(26(25-17)21-3-1-2-10-24-21)16-8-9-19-20(11-16)29-13-28-19/h1-12H,13H2,(H2,23,27)
InChIKeyNVNUCFRMZFMEGK-UHFFFAOYSA-N
XLogP3.43
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-pyridin-2-ylpyrazol-3-yl]benzamide?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide (CID 45269466) is 4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide is NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccn3)n2)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide?
The InChIKey is NVNUCFRMZFMEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c23-22(27)15-6-4-14(5-7-15)17-12-18(26(25-17)21-3-1-2-10-24-21)16-8-9-19-20(11-16)29-13-28-19/h1-12H,13H2,(H2,23,27).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide?
4-[5-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylpyrazol-3-yl]benzamide has a molecular weight of 384.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 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-pyridin-2-ylpyrazol-3-yl]benzamide is sourced from PubChem (CID 45269466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).