1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

C21H19ClN4O6 — CID 136804651

IUPAC1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCOc1cc([C@@H]2CC(c3c(O)n(-c4cccc(Cl)c4)c(=O)[nH]c3=O)=NN2)cc(OC)c1O
InChIInChI=1S/C21H19ClN4O6/c1-31-15-6-10(7-16(32-2)18(15)27)13-9-14(25-24-13)17-19(28)23-21(30)26(20(17)29)12-5-3-4-11(22)8-12/h3-8,13,24,27,29H,9H2,1-2H3,(H,23,28,30)/t13-/m0/s1
InChIKeyZUKOURJOIYCTSH-ZDUSSCGKSA-N
MW458.86 g/mol
LogP2.05
Rot. Bonds5

About 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 136804651) has the molecular formula C21H19ClN4O6 and a molecular weight of 458.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
PubChem CID136804651
Molecular FormulaC21H19ClN4O6
Molecular Weight458.86 g/mol
Exact Mass458.10
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCOc1cc([C@@H]2CC(c3c(O)n(-c4cccc(Cl)c4)c(=O)[nH]c3=O)=NN2)cc(OC)c1O
InChIInChI=1S/C21H19ClN4O6/c1-31-15-6-10(7-16(32-2)18(15)27)13-9-14(25-24-13)17-19(28)23-21(30)26(20(17)29)12-5-3-4-11(22)8-12/h3-8,13,24,27,29H,9H2,1-2H3,(H,23,28,30)/t13-/m0/s1
InChIKeyZUKOURJOIYCTSH-ZDUSSCGKSA-N
XLogP2.05
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135860302
1-(3-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804668
1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 4912677
5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970036
5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804615
1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804660
1-(4-chlorophenyl)-5-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 135880735
1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135855562
1-(4-chlorophenyl)-6-hydroxy-5-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 4870777
5-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830434
1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135987765
6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 135970023

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (CID 136804651) is 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is COc1cc([C@@H]2CC(c3c(O)n(-c4cccc(Cl)c4)c(=O)[nH]c3=O)=NN2)cc(OC)c1O.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The InChIKey is ZUKOURJOIYCTSH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19ClN4O6/c1-31-15-6-10(7-16(32-2)18(15)27)13-9-14(25-24-13)17-19(28)23-21(30)26(20(17)29)12-5-3-4-11(22)8-12/h3-8,13,24,27,29H,9H2,1-2H3,(H,23,28,30)/t13-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 458.86 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-5-[(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136804651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).