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

C23H19ClN4O6 — CID 136804990

IUPAC5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19ClN4O6/c1-2-19(29)28-16(12-6-7-17-18(8-12)34-11-33-17)10-15(26-28)20-21(30)25-23(32)27(22(20)31)14-5-3-4-13(24)9-14/h3-9,16,31H,2,10-11H2,1H3,(H,25,30,32)/t16-/m1/s1
InChIKeyBLSSCMQITSFUAU-MRXNPFEDSA-N
MW482.88 g/mol
LogP2.70
Rot. Bonds4

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

5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804990) has the molecular formula C23H19ClN4O6 and a molecular weight of 482.88 g/mol. Its IUPAC name is 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID136804990
Molecular FormulaC23H19ClN4O6
Molecular Weight482.88 g/mol
Exact Mass482.10
IUPAC Name5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19ClN4O6/c1-2-19(29)28-16(12-6-7-17-18(8-12)34-11-33-17)10-15(26-28)20-21(30)25-23(32)27(22(20)31)14-5-3-4-13(24)9-14/h3-9,16,31H,2,10-11H2,1H3,(H,25,30,32)/t16-/m1/s1
InChIKeyBLSSCMQITSFUAU-MRXNPFEDSA-N
XLogP2.70
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970204
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]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804950
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804991
5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136917256
5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804965
1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804996
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970210
5-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830434
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970123
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-[3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970334

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 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) is 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)C[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is BLSSCMQITSFUAU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19ClN4O6/c1-2-19(29)28-16(12-6-7-17-18(8-12)34-11-33-17)10-15(26-28)20-21(30)25-23(32)27(22(20)31)14-5-3-4-13(24)9-14/h3-9,16,31H,2,10-11H2,1H3,(H,25,30,32)/t16-/m1/s1.
What are the key properties of 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 482.88 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).