5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione

C19H22N4O4S — CID 136830629

About 5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione

5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 136830629) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 136830629
• Molecular Formula: C19H22N4O4S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.14
• IUPAC Name: 5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
• SMILES: CC(=O)N1N=C(c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)C[C@H]1c1cccs1
• InChI: InChI=1S/C19H22N4O4S/c1-11(24)23-14(15-8-5-9-28-15)10-13(21-23)16-17(25)20-19(27)22(18(16)26)12-6-3-2-4-7-12/h5,8-9,12,14,26H,2-4,6-7,10H2,1H3,(H,20,25,27)/t14-/m0/s1
• InChIKey: UKPUEQPOUOXEMA-AWEZNQCLSA-N
• XLogP: 2.51
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione (CID 136830629) is 5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione.

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

The canonical SMILES for 5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione is CC(=O)N1N=C(c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)C[C@H]1c1cccs1.

What is the InChIKey of 5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?

The InChIKey is UKPUEQPOUOXEMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-11(24)23-14(15-8-5-9-28-15)10-13(21-23)16-17(25)20-19(27)22(18(16)26)12-6-3-2-4-7-12/h5,8-9,12,14,26H,2-4,6-7,10H2,1H3,(H,20,25,27)/t14-/m0/s1.

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

5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 402.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136830629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).