5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

C25H26N4O5 — CID 136804760

IUPAC5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccccc1[C@H]1CC(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)=NN1C(C)=O
InChIInChI=1S/C25H26N4O5/c1-5-34-21-9-7-6-8-18(21)20-13-19(27-29(20)16(4)30)22-23(31)26-25(33)28(24(22)32)17-11-14(2)10-15(3)12-17/h6-12,20,32H,5,13H2,1-4H3,(H,26,31,33)/t20-/m1/s1
InChIKeyKUMGIHAAWOZXGV-HXUWFJFHSA-N
MW462.51 g/mol
LogP2.94
Rot. Bonds5

About 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804760) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID136804760
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccccc1[C@H]1CC(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)=NN1C(C)=O
InChIInChI=1S/C25H26N4O5/c1-5-34-21-9-7-6-8-18(21)20-13-19(27-29(20)16(4)30)22-23(31)26-25(33)28(24(22)32)17-11-14(2)10-15(3)12-17/h6-12,20,32H,5,13H2,1-4H3,(H,26,31,33)/t20-/m1/s1
InChIKeyKUMGIHAAWOZXGV-HXUWFJFHSA-N
XLogP2.94
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136830688
1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804996
5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830503
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
5-[(3R)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804962
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830684
5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135970233
5-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970125
5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 136804753
5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136830685
5-[2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135970186
5-[(3R)-2-acetyl-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136830406

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 136804760) is 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is CCOc1ccccc1[C@H]1CC(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)=NN1C(C)=O.
What is the InChIKey of 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is KUMGIHAAWOZXGV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-5-34-21-9-7-6-8-18(21)20-13-19(27-29(20)16(4)30)22-23(31)26-25(33)28(24(22)32)17-11-14(2)10-15(3)12-17/h6-12,20,32H,5,13H2,1-4H3,(H,26,31,33)/t20-/m1/s1.
What are the key properties of 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 462.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).