4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide

C26H29N3O2 — CID 172876459

IUPAC4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(-n2ccc(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C26H29N3O2/c1-2-3-4-5-6-9-17-27-26(30)20-12-14-22(15-13-20)29-18-16-23(28-29)25-19-21-10-7-8-11-24(21)31-25/h7-8,10-16,18-19H,2-6,9,17H2,1H3,(H,27,30)
InChIKeyLJTGDYVUACARQQ-UHFFFAOYSA-N
MW415.54 g/mol
LogP6.38
Rot. Bonds10

About 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide

4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide (PubChem CID 172876459) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide
PubChem CID172876459
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(-n2ccc(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C26H29N3O2/c1-2-3-4-5-6-9-17-27-26(30)20-12-14-22(15-13-20)29-18-16-23(28-29)25-19-21-10-7-8-11-24(21)31-25/h7-8,10-16,18-19H,2-6,9,17H2,1H3,(H,27,30)
InChIKeyLJTGDYVUACARQQ-UHFFFAOYSA-N
XLogP6.38
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid
CID 58156638
N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide
CID 172876486
N-(heptylcarbamoyl)-1-benzofuran-2-carboxamide
CID 59786869
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 86986297
N-pentylnaphthalene-2-carboxamide
CID 91722098
3-(5-methylfuran-2-yl)-N-pentyl-1-phenylpyrazole-5-carboxamide
CID 42759443
3-[[3-(1-benzofuran-2-yl)-1H-indazole-5-carbonyl]amino]propyl-dimethylazanium
CID 142112571
N-pentyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605190
N-decyl-4-hydroxybenzamide
CID 15277871
CID 131885807
CID 131885807

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide?
The IUPAC name of 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide (CID 172876459) is 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide.
What is the SMILES notation for 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide?
The canonical SMILES for 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide is CCCCCCCCNC(=O)c1ccc(-n2ccc(-c3cc4ccccc4o3)n2)cc1.
What is the InChIKey of 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide?
The InChIKey is LJTGDYVUACARQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-3-4-5-6-9-17-27-26(30)20-12-14-22(15-13-20)29-18-16-23(28-29)25-19-21-10-7-8-11-24(21)31-25/h7-8,10-16,18-19H,2-6,9,17H2,1H3,(H,27,30).
What are the key properties of 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide?
4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide is sourced from PubChem (CID 172876459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).