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

C22H21ClN4O6 — CID 135860302

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCOc1cc([C@@H]2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc(OC)c1OC
InChIInChI=1S/C22H21ClN4O6/c1-31-16-8-11(9-17(32-2)19(16)33-3)14-10-15(26-25-14)18-20(28)24-22(30)27(21(18)29)13-6-4-12(23)5-7-13/h4-9,14,25,29H,10H2,1-3H3,(H,24,28,30)/t14-/m0/s1
InChIKeyMEWSQZQOGHPLLG-AWEZNQCLSA-N
MW472.89 g/mol
LogP2.35
Rot. Bonds6

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

1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 135860302) has the molecular formula C22H21ClN4O6 and a molecular weight of 472.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
PubChem CID135860302
Molecular FormulaC22H21ClN4O6
Molecular Weight472.89 g/mol
Exact Mass472.11
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCOc1cc([C@@H]2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc(OC)c1OC
InChIInChI=1S/C22H21ClN4O6/c1-31-16-8-11(9-17(32-2)19(16)33-3)14-10-15(26-25-14)18-20(28)24-22(30)27(21(18)29)13-6-4-12(23)5-7-13/h4-9,14,25,29H,10H2,1-3H3,(H,24,28,30)/t14-/m0/s1
InChIKeyMEWSQZQOGHPLLG-AWEZNQCLSA-N
XLogP2.35
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 4912677
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
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-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135915600
1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135880743
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
6-hydroxy-1-prop-2-enyl-5-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969937
5-[(3R)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136836291
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830435

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is COc1cc([C@@H]2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc(OC)c1OC.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The InChIKey is MEWSQZQOGHPLLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClN4O6/c1-31-16-8-11(9-17(32-2)19(16)33-3)14-10-15(26-25-14)18-20(28)24-22(30)27(21(18)29)13-6-4-12(23)5-7-13/h4-9,14,25,29H,10H2,1-3H3,(H,24,28,30)/t14-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 472.89 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[(5S)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 135860302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).