2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

C26H25N5O2 — CID 45165725

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (PubChem CID 45165725) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
• PubChem CID: 45165725
• Molecular Formula: C26H25N5O2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.20
• IUPAC Name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCC1Cc2cc(-c3cncnc3)ccc2O1
• InChI: InChI=1S/C26H25N5O2/c1-17-24(18(2)31(30-17)22-6-4-3-5-7-22)12-26(32)29-15-23-11-20-10-19(8-9-25(20)33-23)21-13-27-16-28-14-21/h3-10,13-14,16,23H,11-12,15H2,1-2H3,(H,29,32)
• InChIKey: NIINJAJKGJKVED-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (CID 45165725) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCC1Cc2cc(-c3cncnc3)ccc2O1.

What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

The InChIKey is NIINJAJKGJKVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-17-24(18(2)31(30-17)22-6-4-3-5-7-22)12-26(32)29-15-23-11-20-10-19(8-9-25(20)33-23)21-13-27-16-28-14-21/h3-10,13-14,16,23H,11-12,15H2,1-2H3,(H,29,32).

What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide has a molecular weight of 439.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is sourced from PubChem (CID 45165725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).