1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

C23H24N4O3 — CID 136804526

About 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 136804526) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
• PubChem CID: 136804526
• Molecular Formula: C23H24N4O3
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.18
• IUPAC Name: 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
• SMILES: CC(C)c1ccc([C@@H]2CC(c3c(O)n(Cc4ccccc4)c(=O)[nH]c3=O)=NN2)cc1
• InChI: InChI=1S/C23H24N4O3/c1-14(2)16-8-10-17(11-9-16)18-12-19(26-25-18)20-21(28)24-23(30)27(22(20)29)13-15-6-4-3-5-7-15/h3-11,14,18,25,29H,12-13H2,1-2H3,(H,24,28,30)/t18-/m0/s1
• InChIKey: RFAVOFCSCFNTHM-SFHVURJKSA-N
• XLogP: 2.85
• TPSA: 99.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (CID 136804526) is 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is CC(C)c1ccc([C@@H]2CC(c3c(O)n(Cc4ccccc4)c(=O)[nH]c3=O)=NN2)cc1.

What is the InChIKey of 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?

The InChIKey is RFAVOFCSCFNTHM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14(2)16-8-10-17(11-9-16)18-12-19(26-25-18)20-21(28)24-23(30)27(22(20)29)13-15-6-4-3-5-7-15/h3-11,14,18,25,29H,12-13H2,1-2H3,(H,24,28,30)/t18-/m0/s1.

What are the key properties of 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?

1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 404.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136804526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).