6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one

C9H11N5O — CID 143570978

IUPAC6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1[nH]c2nc(NC)ncc2c1=O
InChIInChI=1S/C9H11N5O/c1-3-4-14-8(15)6-5-11-9(10-2)12-7(6)13-14/h3,5H,1,4H2,2H3,(H2,10,11,12,13)
InChIKeyXWFUOAKHBHLZAB-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.35
Rot. Bonds3

About 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one

6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 143570978) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID143570978
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1[nH]c2nc(NC)ncc2c1=O
InChIInChI=1S/C9H11N5O/c1-3-4-14-8(15)6-5-11-9(10-2)12-7(6)13-14/h3,5H,1,4H2,2H3,(H2,10,11,12,13)
InChIKeyXWFUOAKHBHLZAB-UHFFFAOYSA-N
XLogP0.35
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one (CID 143570978) is 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1[nH]c2nc(NC)ncc2c1=O.
What is the InChIKey of 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is XWFUOAKHBHLZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-3-4-14-8(15)6-5-11-9(10-2)12-7(6)13-14/h3,5H,1,4H2,2H3,(H2,10,11,12,13).
What are the key properties of 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 205.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 143570978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).