5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione

C21H23ClN4O4 — CID 136718262

IUPAC5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O4/c1-12(27)26-17(13-7-9-14(22)10-8-13)11-16(24-26)18-19(28)23-21(30)25(20(18)29)15-5-3-2-4-6-15/h7-10,15,17,29H,2-6,11H2,1H3,(H,23,28,30)/t17-/m1/s1
InChIKeyKJZVXVDATMULNU-QGZVFWFLSA-N
MW430.89 g/mol
LogP3.10
Rot. Bonds3

About 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione

5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 136718262) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
PubChem CID136718262
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O4/c1-12(27)26-17(13-7-9-14(22)10-8-13)11-16(24-26)18-19(28)23-21(30)25(20(18)29)15-5-3-2-4-6-15/h7-10,15,17,29H,2-6,11H2,1H3,(H,23,28,30)/t17-/m1/s1
InChIKeyKJZVXVDATMULNU-QGZVFWFLSA-N
XLogP3.10
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
5-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136830629
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
1-cyclohexyl-5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804857
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136830688
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-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830435
5-[(3R)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136836291
1-cyclohexyl-6-hydroxy-5-[(3R)-2-propanoyl-3-pyridin-3-yl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804888
5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805038
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-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135453059

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione (CID 136718262) is 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione is CC(=O)N1N=C(c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is KJZVXVDATMULNU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-12(27)26-17(13-7-9-14(22)10-8-13)11-16(24-26)18-19(28)23-21(30)25(20(18)29)15-5-3-2-4-6-15/h7-10,15,17,29H,2-6,11H2,1H3,(H,23,28,30)/t17-/m1/s1.
What are the key properties of 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 430.89 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136718262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).