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

C22H26N4O7 — CID 136804814

IUPAC6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O
InChIInChI=1S/C22H26N4O7/c1-6-10-25-21(29)17(20(28)23-22(25)30)13-11-14(26(24-13)16(27)7-2)12-8-9-15(31-3)19(33-5)18(12)32-4/h6,8-9,14,29H,1,7,10-11H2,2-5H3,(H,23,28,30)/t14-/m1/s1
InChIKeyYBYWHFQJCXISKQ-CQSZACIVSA-N
MW458.47 g/mol
LogP1.54
Rot. Bonds8

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

6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 136804814) has the molecular formula C22H26N4O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is 6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID136804814
Molecular FormulaC22H26N4O7
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O
InChIInChI=1S/C22H26N4O7/c1-6-10-25-21(29)17(20(28)23-22(25)30)13-11-14(26(24-13)16(27)7-2)12-8-9-15(31-3)19(33-5)18(12)32-4/h6,8-9,14,29H,1,7,10-11H2,2-5H3,(H,23,28,30)/t14-/m1/s1
InChIKeyYBYWHFQJCXISKQ-CQSZACIVSA-N
XLogP1.54
TPSA135.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione with MolForge

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Related Compounds

5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135970233
6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 136888013
6-hydroxy-1-prop-2-enyl-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804430
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 136804819
1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804899
5-[3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970334
5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136888008
5-[(3R)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804962
5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804947
1-cyclohexyl-6-hydroxy-5-[(3R)-3-(2-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804878
1-cyclohexyl-5-[(3R)-3-(2,5-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804862
1-cyclohexyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804863

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 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) is 6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is YBYWHFQJCXISKQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26N4O7/c1-6-10-25-21(29)17(20(28)23-22(25)30)13-11-14(26(24-13)16(27)7-2)12-8-9-15(31-3)19(33-5)18(12)32-4/h6,8-9,14,29H,1,7,10-11H2,2-5H3,(H,23,28,30)/t14-/m1/s1.
What are the key properties of 6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione?
6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 458.47 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 136804814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).