1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione

C26H21ClN4O4 — CID 136804991

IUPAC1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)C[C@H]1c1cccc2ccccc12
InChIInChI=1S/C26H21ClN4O4/c1-2-22(32)31-21(19-12-5-8-15-7-3-4-11-18(15)19)14-20(29-31)23-24(33)28-26(35)30(25(23)34)17-10-6-9-16(27)13-17/h3-13,21,34H,2,14H2,1H3,(H,28,33,35)/t21-/m0/s1
InChIKeyLYOXHYGJTRHARJ-NRFANRHFSA-N
MW488.93 g/mol
LogP4.13
Rot. Bonds4

About 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione

1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione (PubChem CID 136804991) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
PubChem CID136804991
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)C[C@H]1c1cccc2ccccc12
InChIInChI=1S/C26H21ClN4O4/c1-2-22(32)31-21(19-12-5-8-15-7-3-4-11-18(15)19)14-20(29-31)23-24(33)28-26(35)30(25(23)34)17-10-6-9-16(27)13-17/h3-13,21,34H,2,14H2,1H3,(H,28,33,35)/t21-/m0/s1
InChIKeyLYOXHYGJTRHARJ-NRFANRHFSA-N
XLogP4.13
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804996
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-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804965
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970210
6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136718230
5-[(3R)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804962
5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804947
5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970209
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970204
5-[(3S)-3-(1-ethylindol-3-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805095
5-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830434

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione (CID 136804991) is 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)C[C@H]1c1cccc2ccccc12.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?
The InChIKey is LYOXHYGJTRHARJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c1-2-22(32)31-21(19-12-5-8-15-7-3-4-11-18(15)19)14-20(29-31)23-24(33)28-26(35)30(25(23)34)17-10-6-9-16(27)13-17/h3-13,21,34H,2,14H2,1H3,(H,28,33,35)/t21-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione has a molecular weight of 488.93 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136804991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).