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

C22H21ClN4O3 — CID 135880743

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCC(C)c1ccc([C@H]2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc1
InChIInChI=1S/C22H21ClN4O3/c1-12(2)13-3-5-14(6-4-13)17-11-18(26-25-17)19-20(28)24-22(30)27(21(19)29)16-9-7-15(23)8-10-16/h3-10,12,17,25,29H,11H2,1-2H3,(H,24,28,30)/t17-/m1/s1
InChIKeyIXUJPOLCMCMLFG-QGZVFWFLSA-N
MW424.89 g/mol
LogP3.45
Rot. Bonds4

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

1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 135880743) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
PubChem CID135880743
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCC(C)c1ccc([C@H]2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc1
InChIInChI=1S/C22H21ClN4O3/c1-12(2)13-3-5-14(6-4-13)17-11-18(26-25-17)19-20(28)24-22(30)27(21(19)29)16-9-7-15(23)8-10-16/h3-10,12,17,25,29H,11H2,1-2H3,(H,24,28,30)/t17-/m1/s1
InChIKeyIXUJPOLCMCMLFG-QGZVFWFLSA-N
XLogP3.45
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 4870777
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)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 4912677
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-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804526
1-(3-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804668
1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804611
1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879786
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-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136805227
5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804615

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is CC(C)c1ccc([C@H]2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The InChIKey is IXUJPOLCMCMLFG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-12(2)13-3-5-14(6-4-13)17-11-18(26-25-17)19-20(28)24-22(30)27(21(19)29)16-9-7-15(23)8-10-16/h3-10,12,17,25,29H,11H2,1-2H3,(H,24,28,30)/t17-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 424.89 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 135880743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).