N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C31H30N4O3 — CID 58117417

About N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 58117417) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• PubChem CID: 58117417
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(C4=Cc5cc(CN6CC(O)C6)ccc5C4)=C3)cn2)cc1
• InChI: InChI=1S/C31H30N4O3/c1-20-2-4-21(5-3-20)16-35-17-26(14-32-35)31(38)33-27-8-9-30(37)29(13-27)25-11-23-7-6-22(10-24(23)12-25)15-34-18-28(36)19-34/h2-8,10,12-14,17,28,36H,9,11,15-16,18-19H2,1H3,(H,33,38)
• InChIKey: PHWUVJIIIMCGMB-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 58117417) is N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(C4=Cc5cc(CN6CC(O)C6)ccc5C4)=C3)cn2)cc1.

What is the InChIKey of N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The InChIKey is PHWUVJIIIMCGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-20-2-4-21(5-3-20)16-35-17-26(14-32-35)31(38)33-27-8-9-30(37)29(13-27)25-11-23-7-6-22(10-24(23)12-25)15-34-18-28(36)19-34/h2-8,10,12-14,17,28,36H,9,11,15-16,18-19H2,1H3,(H,33,38).

What are the key properties of N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58117417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).