5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C19H19BrN4O4 — CID 136804819

IUPAC5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C19H19BrN4O4/c1-3-9-23-18(27)16(17(26)21-19(23)28)13-10-14(24(22-13)15(25)4-2)11-5-7-12(20)8-6-11/h3,5-8,14,27H,1,4,9-10H2,2H3,(H,21,26,28)/t14-/m0/s1
InChIKeyCOYIBNQJWWYCRL-AWEZNQCLSA-N
MW447.29 g/mol
LogP2.28
Rot. Bonds5

About 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 136804819) has the molecular formula C19H19BrN4O4 and a molecular weight of 447.29 g/mol. Its IUPAC name is 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID136804819
Molecular FormulaC19H19BrN4O4
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC Name5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C19H19BrN4O4/c1-3-9-23-18(27)16(17(26)21-19(23)28)13-10-14(24(22-13)15(25)4-2)11-5-7-12(20)8-6-11/h3,5-8,14,27H,1,4,9-10H2,2H3,(H,21,26,28)/t14-/m0/s1
InChIKeyCOYIBNQJWWYCRL-AWEZNQCLSA-N
XLogP2.28
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 136804843
1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 135970276
5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135970233
6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 136804814
1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 135970271
1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804906
5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805038
1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 135970272
5-[(3R)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136879692
5-[3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970333
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-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135970115

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 136804819) is 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is COYIBNQJWWYCRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19BrN4O4/c1-3-9-23-18(27)16(17(26)21-19(23)28)13-10-14(24(22-13)15(25)4-2)11-5-7-12(20)8-6-11/h3,5-8,14,27H,1,4,9-10H2,2H3,(H,21,26,28)/t14-/m0/s1.
What are the key properties of 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 447.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 136804819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).