5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one

C10H13BrN4O — CID 63277468

IUPAC5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CCCCBr)cnc21
InChIInChI=1S/C10H13BrN4O/c1-14-9-8(6-13-14)10(16)15(7-12-9)5-3-2-4-11/h6-7H,2-5H2,1H3
InChIKeyLWSTVZLXZTWOKH-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.31
Rot. Bonds4

About 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one

5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 63277468) has the molecular formula C10H13BrN4O and a molecular weight of 285.14 g/mol. Its IUPAC name is 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID63277468
Molecular FormulaC10H13BrN4O
Molecular Weight285.14 g/mol
Exact Mass284.03
IUPAC Name5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CCCCBr)cnc21
InChIInChI=1S/C10H13BrN4O/c1-14-9-8(6-13-14)10(16)15(7-12-9)5-3-2-4-11/h6-7H,2-5H2,1H3
InChIKeyLWSTVZLXZTWOKH-UHFFFAOYSA-N
XLogP1.31
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 63277468) is 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)n(CCCCBr)cnc21.
What is the InChIKey of 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LWSTVZLXZTWOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O/c1-14-9-8(6-13-14)10(16)15(7-12-9)5-3-2-4-11/h6-7H,2-5H2,1H3.
What are the key properties of 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 285.14 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 63277468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).