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

C28H27N3O2 — CID 172876486

IUPACN-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-n2ccc(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C28H27N3O2/c32-27(29-28-15-18-11-19(16-28)13-20(12-18)17-28)21-5-7-23(8-6-21)31-10-9-24(30-31)26-14-22-3-1-2-4-25(22)33-26/h1-10,14,18-20H,11-13,15-17H2,(H,29,32)
InChIKeyAGKNKODYGMARGP-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.98
Rot. Bonds4

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

N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide (PubChem CID 172876486) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide
PubChem CID172876486
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC NameN-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-n2ccc(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C28H27N3O2/c32-27(29-28-15-18-11-19(16-28)13-20(12-18)17-28)21-5-7-23(8-6-21)31-10-9-24(30-31)26-14-22-3-1-2-4-25(22)33-26/h1-10,14,18-20H,11-13,15-17H2,(H,29,32)
InChIKeyAGKNKODYGMARGP-UHFFFAOYSA-N
XLogP5.98
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide?
The IUPAC name of N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide (CID 172876486) is N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide?
The canonical SMILES for N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-n2ccc(-c3cc4ccccc4o3)n2)cc1.
What is the InChIKey of N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide?
The InChIKey is AGKNKODYGMARGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c32-27(29-28-15-18-11-19(16-28)13-20(12-18)17-28)21-5-7-23(8-6-21)31-10-9-24(30-31)26-14-22-3-1-2-4-25(22)33-26/h1-10,14,18-20H,11-13,15-17H2,(H,29,32).
What are the key properties of N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide?
N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide has a molecular weight of 437.54 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 172876486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).