1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone

C30H29N3O3 — CID 160520409

About 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone

1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone (PubChem CID 160520409) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone
• PubChem CID: 160520409
• Molecular Formula: C30H29N3O3
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.22
• IUPAC Name: 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone
• SMILES: COc1ccc(C(=O)Cc2cc(C(=O)N3CC(c4ccc(-c5cnn(C)c5)cc4)C3)ccc2C)cc1
• InChI: InChI=1S/C30H29N3O3/c1-20-4-5-24(14-25(20)15-29(34)23-10-12-28(36-3)13-11-23)30(35)33-18-27(19-33)22-8-6-21(7-9-22)26-16-31-32(2)17-26/h4-14,16-17,27H,15,18-19H2,1-3H3
• InChIKey: QUESYVRODVJBDF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone?

The IUPAC name of 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone (CID 160520409) is 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone.

What is the SMILES notation for 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone?

The canonical SMILES for 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone is COc1ccc(C(=O)Cc2cc(C(=O)N3CC(c4ccc(-c5cnn(C)c5)cc4)C3)ccc2C)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone?

The InChIKey is QUESYVRODVJBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-20-4-5-24(14-25(20)15-29(34)23-10-12-28(36-3)13-11-23)30(35)33-18-27(19-33)22-8-6-21(7-9-22)26-16-31-32(2)17-26/h4-14,16-17,27H,15,18-19H2,1-3H3.

What are the key properties of 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone?

1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone has a molecular weight of 479.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 160520409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).