1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H15F3N4O — CID 142964100

IUPAC1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC/C=C\Cn1ncc2c(=O)[nH]c(CC(C)C(F)(F)F)nc21
InChIInChI=1S/C13H15F3N4O/c1-3-4-5-20-11-9(7-17-20)12(21)19-10(18-11)6-8(2)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,21)/b4-3-
InChIKeyLSTFSMCWSSMRHR-ARJAWSKDSA-N
MW300.28 g/mol
LogP2.44
Rot. Bonds4

About 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 142964100) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID142964100
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC/C=C\Cn1ncc2c(=O)[nH]c(CC(C)C(F)(F)F)nc21
InChIInChI=1S/C13H15F3N4O/c1-3-4-5-20-11-9(7-17-20)12(21)19-10(18-11)6-8(2)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,21)/b4-3-
InChIKeyLSTFSMCWSSMRHR-ARJAWSKDSA-N
XLogP2.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 142964100) is 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is C/C=C\Cn1ncc2c(=O)[nH]c(CC(C)C(F)(F)F)nc21.
What is the InChIKey of 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LSTFSMCWSSMRHR-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-3-4-5-20-11-9(7-17-20)12(21)19-10(18-11)6-8(2)13(14,15)16/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,21)/b4-3-.
What are the key properties of 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 300.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 142964100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).