5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione

C24H22N4O7 — CID 136804950

IUPAC5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3ccccc3OC)c(=O)[nH]c2=O)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N4O7/c1-3-20(29)28-16(13-8-9-18-19(10-13)35-12-34-18)11-14(26-28)21-22(30)25-24(32)27(23(21)31)15-6-4-5-7-17(15)33-2/h4-10,16,31H,3,11-12H2,1-2H3,(H,25,30,32)/t16-/m1/s1
InChIKeyHUNUHHGZXFEHCC-MRXNPFEDSA-N
MW478.46 g/mol
LogP2.06
Rot. Bonds5

About 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione

5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 136804950) has the molecular formula C24H22N4O7 and a molecular weight of 478.46 g/mol. Its IUPAC name is 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID136804950
Molecular FormulaC24H22N4O7
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3ccccc3OC)c(=O)[nH]c2=O)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N4O7/c1-3-20(29)28-16(13-8-9-18-19(10-13)35-12-34-18)11-14(26-28)21-22(30)25-24(32)27(23(21)31)15-6-4-5-7-17(15)33-2/h4-10,16,31H,3,11-12H2,1-2H3,(H,25,30,32)/t16-/m1/s1
InChIKeyHUNUHHGZXFEHCC-MRXNPFEDSA-N
XLogP2.06
TPSA135.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804945
5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804990
5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804947
5-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136830438
5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136917256
5-[3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970334
5-[(3R)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136830578
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-[(3R)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 136804954
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-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970123

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (CID 136804950) is 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(-c3ccccc3OC)c(=O)[nH]c2=O)C[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is HUNUHHGZXFEHCC-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22N4O7/c1-3-20(29)28-16(13-8-9-18-19(10-13)35-12-34-18)11-14(26-28)21-22(30)25-24(32)27(23(21)31)15-6-4-5-7-17(15)33-2/h4-10,16,31H,3,11-12H2,1-2H3,(H,25,30,32)/t16-/m1/s1.
What are the key properties of 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 478.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 136804950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).