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

C24H30N4O5 — CID 136804857

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

1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804857) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 136804857
• Molecular Formula: C24H30N4O5
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.22
• IUPAC Name: 1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
• SMILES: CCOc1ccc([C@@H]2CC(c3c(O)n(C4CCCCC4)c(=O)[nH]c3=O)=NN2C(=O)CC)cc1
• InChI: InChI=1S/C24H30N4O5/c1-3-20(29)28-19(15-10-12-17(13-11-15)33-4-2)14-18(26-28)21-22(30)25-24(32)27(23(21)31)16-8-6-5-7-9-16/h10-13,16,19,31H,3-9,14H2,1-2H3,(H,25,30,32)/t19-/m0/s1
• InChIKey: AUKBGZGRMRUUPG-IBGZPJMESA-N
• XLogP: 3.23
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (CID 136804857) is 1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

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

The canonical SMILES for 1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is CCOc1ccc([C@@H]2CC(c3c(O)n(C4CCCCC4)c(=O)[nH]c3=O)=NN2C(=O)CC)cc1.

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

The InChIKey is AUKBGZGRMRUUPG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N4O5/c1-3-20(29)28-19(15-10-12-17(13-11-15)33-4-2)14-18(26-28)21-22(30)25-24(32)27(23(21)31)16-8-6-5-7-9-16/h10-13,16,19,31H,3-9,14H2,1-2H3,(H,25,30,32)/t19-/m0/s1.

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

1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 454.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).