5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C21H24N4O5 — CID 135970233

IUPAC5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN(C(=O)CC)C(c3ccccc3OCC)C2)c(=O)[nH]c1=O
InChIInChI=1S/C21H24N4O5/c1-4-11-24-20(28)18(19(27)22-21(24)29)14-12-15(25(23-14)17(26)5-2)13-9-7-8-10-16(13)30-6-3/h4,7-10,15,28H,1,5-6,11-12H2,2-3H3,(H,22,27,29)
InChIKeyLFMBIYLGISTFJP-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.91
Rot. Bonds7

About 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 135970233) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID135970233
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN(C(=O)CC)C(c3ccccc3OCC)C2)c(=O)[nH]c1=O
InChIInChI=1S/C21H24N4O5/c1-4-11-24-20(28)18(19(27)22-21(24)29)14-12-15(25(23-14)17(26)5-2)13-9-7-8-10-16(13)30-6-3/h4,7-10,15,28H,1,5-6,11-12H2,2-3H3,(H,22,27,29)
InChIKeyLFMBIYLGISTFJP-UHFFFAOYSA-N
XLogP1.91
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804996
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 136804819
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
1-cyclohexyl-6-hydroxy-5-[(3R)-3-(2-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804878
1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804899
6-chloro-3-[(3S)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903028
5-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970125
5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804945
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-[3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970333

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 135970233) is 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(C2=NN(C(=O)CC)C(c3ccccc3OCC)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is LFMBIYLGISTFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-4-11-24-20(28)18(19(27)22-21(24)29)14-12-15(25(23-14)17(26)5-2)13-9-7-8-10-16(13)30-6-3/h4,7-10,15,28H,1,5-6,11-12H2,2-3H3,(H,22,27,29).
What are the key properties of 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 412.45 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 135970233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).