2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide

C28H26ClN7O2 — CID 171770201

About 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide

2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide (PubChem CID 171770201) has the molecular formula C28H26ClN7O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide
• PubChem CID: 171770201
• Molecular Formula: C28H26ClN7O2
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide
• SMILES: O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2cnn(C3CCCCO3)c2)nc1
• InChI: InChI=1S/C28H26ClN7O2/c29-22-7-5-6-20(14-22)17-34(27(37)19-35-26-9-2-1-8-25(26)32-33-35)23-11-12-24(30-16-23)21-15-31-36(18-21)28-10-3-4-13-38-28/h1-2,5-9,11-12,14-16,18,28H,3-4,10,13,17,19H2
• InChIKey: YJTCGOSANVIYLE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide?

The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide (CID 171770201) is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide is O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(-c2cnn(C3CCCCO3)c2)nc1.

What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide?

The InChIKey is YJTCGOSANVIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O2/c29-22-7-5-6-20(14-22)17-34(27(37)19-35-26-9-2-1-8-25(26)32-33-35)23-11-12-24(30-16-23)21-15-31-36(18-21)28-10-3-4-13-38-28/h1-2,5-9,11-12,14-16,18,28H,3-4,10,13,17,19H2.

What are the key properties of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide?

2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide has a molecular weight of 528.02 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 171770201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).