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

C24H23ClN4O7 — CID 135915600

IUPAC5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc([C@@H]2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C24H23ClN4O7/c1-12(30)29-17(13-9-18(34-2)21(36-4)19(10-13)35-3)11-16(27-29)20-22(31)26-24(33)28(23(20)32)15-7-5-14(25)6-8-15/h5-10,17,32H,11H2,1-4H3,(H,26,31,33)/t17-/m0/s1
InChIKeyVVLNXGYOXHXOML-KRWDZBQOSA-N
MW514.92 g/mol
LogP2.61
Rot. Bonds6

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

5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 135915600) has the molecular formula C24H23ClN4O7 and a molecular weight of 514.92 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID135915600
Molecular FormulaC24H23ClN4O7
Molecular Weight514.92 g/mol
Exact Mass514.13
IUPAC Name5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc([C@@H]2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C24H23ClN4O7/c1-12(30)29-17(13-9-18(34-2)21(36-4)19(10-13)35-3)11-16(27-29)20-22(31)26-24(33)28(23(20)32)15-7-5-14(25)6-8-15/h5-10,17,32H,11H2,1-4H3,(H,26,31,33)/t17-/m0/s1
InChIKeyVVLNXGYOXHXOML-KRWDZBQOSA-N
XLogP2.61
TPSA135.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.92
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136836291
5-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830434
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135860302
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
5-[2-acetyl-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 135970175
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805025
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970210
5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
5-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136830438
1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 4912677

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 135915600) is 5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is COc1cc([C@@H]2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2C(C)=O)cc(OC)c1OC.
What is the InChIKey of 5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VVLNXGYOXHXOML-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23ClN4O7/c1-12(30)29-17(13-9-18(34-2)21(36-4)19(10-13)35-3)11-16(27-29)20-22(31)26-24(33)28(23(20)32)15-7-5-14(25)6-8-15/h5-10,17,32H,11H2,1-4H3,(H,26,31,33)/t17-/m0/s1.
What are the key properties of 5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 514.92 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135915600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).