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

C21H23N5O4 — CID 136805095

IUPAC5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(C)c(=O)[nH]c2=O)C[C@H]1c1cn(CC)c2ccccc12
InChIInChI=1S/C21H23N5O4/c1-4-17(27)26-16(13-11-25(5-2)15-9-7-6-8-12(13)15)10-14(23-26)18-19(28)22-21(30)24(3)20(18)29/h6-9,11,16,29H,4-5,10H2,1-3H3,(H,22,28,30)/t16-/m0/s1
InChIKeyZBSWWVNXVOXLKY-INIZCTEOSA-N
MW409.45 g/mol
LogP1.84
Rot. Bonds4

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

5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (PubChem CID 136805095) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
PubChem CID136805095
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(C)c(=O)[nH]c2=O)C[C@H]1c1cn(CC)c2ccccc12
InChIInChI=1S/C21H23N5O4/c1-4-17(27)26-16(13-11-25(5-2)15-9-7-6-8-12(13)15)10-14(23-26)18-19(28)22-21(30)24(3)20(18)29/h6-9,11,16,29H,4-5,10H2,1-3H3,(H,22,28,30)/t16-/m0/s1
InChIKeyZBSWWVNXVOXLKY-INIZCTEOSA-N
XLogP1.84
TPSA112.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3S)-2-acetyl-3-(1-ethylindol-3-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805049
6-hydroxy-1-methyl-5-[(3S)-2-propanoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136805097
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
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804991
6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 136888013
5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135970233
1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 135970276
6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 136804814
1-cyclohexyl-6-hydroxy-5-[(3R)-3-(2-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804878
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 136804819
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 136804843

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (CID 136805095) is 5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(C)c(=O)[nH]c2=O)C[C@H]1c1cn(CC)c2ccccc12.
What is the InChIKey of 5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The InChIKey is ZBSWWVNXVOXLKY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-4-17(27)26-16(13-11-25(5-2)15-9-7-6-8-12(13)15)10-14(23-26)18-19(28)22-21(30)24(3)20(18)29/h6-9,11,16,29H,4-5,10H2,1-3H3,(H,22,28,30)/t16-/m0/s1.
What are the key properties of 5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione has a molecular weight of 409.45 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136805095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).