5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione

C20H21N5O4 — CID 136805049

IUPAC5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCCn1cc([C@@H]2CC(c3c(O)n(C)c(=O)[nH]c3=O)=NN2C(C)=O)c2ccccc21
InChIInChI=1S/C20H21N5O4/c1-4-24-10-13(12-7-5-6-8-15(12)24)16-9-14(22-25(16)11(2)26)17-18(27)21-20(29)23(3)19(17)28/h5-8,10,16,28H,4,9H2,1-3H3,(H,21,27,29)/t16-/m0/s1
InChIKeyDEWYDXZSVRYRJJ-INIZCTEOSA-N
MW395.42 g/mol
LogP1.45
Rot. Bonds3

About 5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione

5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (PubChem CID 136805049) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
PubChem CID136805049
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCCn1cc([C@@H]2CC(c3c(O)n(C)c(=O)[nH]c3=O)=NN2C(C)=O)c2ccccc21
InChIInChI=1S/C20H21N5O4/c1-4-24-10-13(12-7-5-6-8-15(12)24)16-9-14(22-25(16)11(2)26)17-18(27)21-20(29)23(3)19(17)28/h5-8,10,16,28H,4,9H2,1-3H3,(H,21,27,29)/t16-/m0/s1
InChIKeyDEWYDXZSVRYRJJ-INIZCTEOSA-N
XLogP1.45
TPSA112.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805095
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-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805038
5-[(3R)-2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135775172
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-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970125
1-[(3R)-3-(1-methylindol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 949213
6-hydroxy-1-methyl-5-[(3S)-2-propanoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136805097
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804760
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136830688
5-[3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970333
5-[3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970334

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (CID 136805049) is 5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is CCn1cc([C@@H]2CC(c3c(O)n(C)c(=O)[nH]c3=O)=NN2C(C)=O)c2ccccc21.
What is the InChIKey of 5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The InChIKey is DEWYDXZSVRYRJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-4-24-10-13(12-7-5-6-8-15(12)24)16-9-14(22-25(16)11(2)26)17-18(27)21-20(29)23(3)19(17)28/h5-8,10,16,28H,4,9H2,1-3H3,(H,21,27,29)/t16-/m0/s1.
What are the key properties of 5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione has a molecular weight of 395.42 g/mol, XLogP of 1.45, 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-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136805049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).