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

C31H38N4O2 — CID 160997400

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

2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone (PubChem CID 160997400) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone
• PubChem CID: 160997400
• Molecular Formula: C31H38N4O2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.30
• IUPAC Name: 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone
• SMILES: CCCN1CC(C(=O)Cc2cc(C(=O)N3CCC(c4ccc(-c5cnn(C)c5)cc4)CC3)ccc2C)C1
• InChI: InChI=1S/C31H38N4O2/c1-4-13-34-20-29(21-34)30(36)17-27-16-26(6-5-22(27)2)31(37)35-14-11-25(12-15-35)23-7-9-24(10-8-23)28-18-32-33(3)19-28/h5-10,16,18-19,25,29H,4,11-15,17,20-21H2,1-3H3
• InChIKey: TVKVGISVEGXYRQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone (CID 160997400) is 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone.

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

The canonical SMILES for 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone is CCCN1CC(C(=O)Cc2cc(C(=O)N3CCC(c4ccc(-c5cnn(C)c5)cc4)CC3)ccc2C)C1.

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

The InChIKey is TVKVGISVEGXYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-4-13-34-20-29(21-34)30(36)17-27-16-26(6-5-22(27)2)31(37)35-14-11-25(12-15-35)23-7-9-24(10-8-23)28-18-32-33(3)19-28/h5-10,16,18-19,25,29H,4,11-15,17,20-21H2,1-3H3.

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

2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone has a molecular weight of 498.67 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(1-propylazetidin-3-yl)ethanone is sourced from PubChem (CID 160997400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).