5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

C24H23ClN4O4 — CID 136804965

IUPAC5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4O4/c1-4-20(30)29-19(15-5-7-16(25)8-6-15)12-18(27-29)21-22(31)26-24(33)28(23(21)32)17-10-13(2)9-14(3)11-17/h5-11,19,32H,4,12H2,1-3H3,(H,26,31,33)/t19-/m0/s1
InChIKeyPTUBQEAEFKLFLT-IBGZPJMESA-N
MW466.93 g/mol
LogP3.59
Rot. Bonds4

About 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804965) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID136804965
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN4O4/c1-4-20(30)29-19(15-5-7-16(25)8-6-15)12-18(27-29)21-22(31)26-24(33)28(23(21)32)17-10-13(2)9-14(3)11-17/h5-11,19,32H,4,12H2,1-3H3,(H,26,31,33)/t19-/m0/s1
InChIKeyPTUBQEAEFKLFLT-IBGZPJMESA-N
XLogP3.59
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136805005
5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804990
5-[(3R)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804962
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804991
7-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 169158003
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970210
5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804996
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830435
5-[3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970333
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 136804965) is 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(-c3cc(C)cc(C)c3)c(=O)[nH]c2=O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PTUBQEAEFKLFLT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-4-20(30)29-19(15-5-7-16(25)8-6-15)12-18(27-29)21-22(31)26-24(33)28(23(21)32)17-10-13(2)9-14(3)11-17/h5-11,19,32H,4,12H2,1-3H3,(H,26,31,33)/t19-/m0/s1.
What are the key properties of 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 466.93 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).