1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione

C25H26N4O6 — CID 136804899

About 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804899) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 136804899
• Molecular Formula: C25H26N4O6
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.19
• IUPAC Name: 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
• SMILES: CCC(=O)N1N=C(c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)C[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C25H26N4O6/c1-4-21(30)29-19(17-11-10-16(34-2)12-20(17)35-3)13-18(27-29)22-23(31)26-25(33)28(24(22)32)14-15-8-6-5-7-9-15/h5-12,19,32H,4,13-14H2,1-3H3,(H,26,31,33)/t19-/m0/s1
• InChIKey: BPRQPLQLMPXGNF-IBGZPJMESA-N
• XLogP: 2.40
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?

The IUPAC name of 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (CID 136804899) is 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

What is the SMILES notation for 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?

The canonical SMILES for 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)C[C@H]1c1ccc(OC)cc1OC.

What is the InChIKey of 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?

The InChIKey is BPRQPLQLMPXGNF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N4O6/c1-4-21(30)29-19(17-11-10-16(34-2)12-20(17)35-3)13-18(27-29)22-23(31)26-25(33)28(24(22)32)14-15-8-6-5-7-9-15/h5-12,19,32H,4,13-14H2,1-3H3,(H,26,31,33)/t19-/m0/s1.

What are the key properties of 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?

1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 478.51 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).