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

C22H22N4O4S — CID 136830503

IUPAC5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)C[C@H]1c1ccc(C)s1
InChIInChI=1S/C22H22N4O4S/c1-11-7-12(2)9-15(8-11)25-21(29)19(20(28)23-22(25)30)16-10-17(26(24-16)14(4)27)18-6-5-13(3)31-18/h5-9,17,29H,10H2,1-4H3,(H,23,28,30)/t17-/m0/s1
InChIKeyZQYYQOYNFSOLCW-KRWDZBQOSA-N
MW438.51 g/mol
LogP2.92
Rot. Bonds3

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

5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 136830503) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID136830503
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)C[C@H]1c1ccc(C)s1
InChIInChI=1S/C22H22N4O4S/c1-11-7-12(2)9-15(8-11)25-21(29)19(20(28)23-22(25)30)16-10-17(26(24-16)14(4)27)18-6-5-13(3)31-18/h5-9,17,29H,10H2,1-4H3,(H,23,28,30)/t17-/m0/s1
InChIKeyZQYYQOYNFSOLCW-KRWDZBQOSA-N
XLogP2.92
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804760
5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970209
5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804965
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970210
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970204
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830435
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-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135915600
5-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830434
5-[(3R)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136836291
5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136830629

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 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) is 5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is CC(=O)N1N=C(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)C[C@H]1c1ccc(C)s1.
What is the InChIKey of 5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is ZQYYQOYNFSOLCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-11-7-12(2)9-15(8-11)25-21(29)19(20(28)23-22(25)30)16-10-17(26(24-16)14(4)27)18-6-5-13(3)31-18/h5-9,17,29H,10H2,1-4H3,(H,23,28,30)/t17-/m0/s1.
What are the key properties of 5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 438.51 g/mol, XLogP of 2.92, 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-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136830503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).