(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

C15H12BrClN4O3 — CID 16591935

IUPAC(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCn1ncc2c(=O)n(CCC(=O)Oc3ccc(Br)cc3Cl)cnc21
InChIInChI=1S/C15H12BrClN4O3/c1-20-14-10(7-19-20)15(23)21(8-18-14)5-4-13(22)24-12-3-2-9(16)6-11(12)17/h2-3,6-8H,4-5H2,1H3
InChIKeyUJRJQBTXDQBHQA-UHFFFAOYSA-N
MW411.64 g/mol
LogP2.54
Rot. Bonds4

About (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (PubChem CID 16591935) has the molecular formula C15H12BrClN4O3 and a molecular weight of 411.64 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
PubChem CID16591935
Molecular FormulaC15H12BrClN4O3
Molecular Weight411.64 g/mol
Exact Mass409.98
IUPAC Name(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCn1ncc2c(=O)n(CCC(=O)Oc3ccc(Br)cc3Cl)cnc21
InChIInChI=1S/C15H12BrClN4O3/c1-20-14-10(7-19-20)15(23)21(8-18-14)5-4-13(22)24-12-3-2-9(16)6-11(12)17/h2-3,6-8H,4-5H2,1H3
InChIKeyUJRJQBTXDQBHQA-UHFFFAOYSA-N
XLogP2.54
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 18279610
ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
N-(2-chlorophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16590379
(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 86915548
(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46697021
(3-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46684709
(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696831
methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
CID 102282878
5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17408906
(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 55381192
[1-oxo-1-(propylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46545170
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 40939739

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (CID 16591935) is (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is Cn1ncc2c(=O)n(CCC(=O)Oc3ccc(Br)cc3Cl)cnc21.
What is the InChIKey of (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The InChIKey is UJRJQBTXDQBHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4O3/c1-20-14-10(7-19-20)15(23)21(8-18-14)5-4-13(22)24-12-3-2-9(16)6-11(12)17/h2-3,6-8H,4-5H2,1H3.
What are the key properties of (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate has a molecular weight of 411.64 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is sourced from PubChem (CID 16591935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).