5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione

C21H20N4O5S — CID 135970181

IUPAC5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1ccccc1-n1c(O)c(C2=NN(C(C)=O)C(c3sccc3C)C2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N4O5S/c1-11-8-9-31-18(11)15-10-13(23-25(15)12(2)26)17-19(27)22-21(29)24(20(17)28)14-6-4-5-7-16(14)30-3/h4-9,15,28H,10H2,1-3H3,(H,22,27,29)
InChIKeyDDFFILLSXWXMLU-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.31
Rot. Bonds4

About 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione

5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 135970181) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID135970181
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1ccccc1-n1c(O)c(C2=NN(C(C)=O)C(c3sccc3C)C2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N4O5S/c1-11-8-9-31-18(11)15-10-13(23-25(15)12(2)26)17-19(27)22-21(29)24(20(17)28)14-6-4-5-7-16(14)30-3/h4-9,15,28H,10H2,1-3H3,(H,22,27,29)
InChIKeyDDFFILLSXWXMLU-UHFFFAOYSA-N
XLogP2.31
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136830438
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)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136830578
5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970209
5-[2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135970186
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)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804947
5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804945
6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
CID 135594923
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
5-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970125

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (CID 135970181) is 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is COc1ccccc1-n1c(O)c(C2=NN(C(C)=O)C(c3sccc3C)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is DDFFILLSXWXMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-11-8-9-31-18(11)15-10-13(23-25(15)12(2)26)17-19(27)22-21(29)24(20(17)28)14-6-4-5-7-16(14)30-3/h4-9,15,28H,10H2,1-3H3,(H,22,27,29).
What are the key properties of 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?
5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 440.48 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135970181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).