[1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine

C11H15F3N6O — CID 82782495

IUPAC[1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
SMILESCn1ncc2c(NN)nc(COCCCC(F)(F)F)nc21
InChIInChI=1S/C11H15F3N6O/c1-20-10-7(5-16-20)9(19-15)17-8(18-10)6-21-4-2-3-11(12,13)14/h5H,2-4,6,15H2,1H3,(H,17,18,19)
InChIKeyBOTUCMOVJVTONM-UHFFFAOYSA-N
MW304.28 g/mol
LogP1.51
Rot. Bonds6

About [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine

[1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine (PubChem CID 82782495) has the molecular formula C11H15F3N6O and a molecular weight of 304.28 g/mol. Its IUPAC name is [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name[1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
PubChem CID82782495
Molecular FormulaC11H15F3N6O
Molecular Weight304.28 g/mol
Exact Mass304.13
IUPAC Name[1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
SMILESCn1ncc2c(NN)nc(COCCCC(F)(F)F)nc21
InChIInChI=1S/C11H15F3N6O/c1-20-10-7(5-16-20)9(19-15)17-8(18-10)6-21-4-2-3-11(12,13)14/h5H,2-4,6,15H2,1H3,(H,17,18,19)
InChIKeyBOTUCMOVJVTONM-UHFFFAOYSA-N
XLogP1.51
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine?
The IUPAC name of [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine (CID 82782495) is [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine.
What is the SMILES notation for [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine?
The canonical SMILES for [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine is Cn1ncc2c(NN)nc(COCCCC(F)(F)F)nc21.
What is the InChIKey of [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine?
The InChIKey is BOTUCMOVJVTONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N6O/c1-20-10-7(5-16-20)9(19-15)17-8(18-10)6-21-4-2-3-11(12,13)14/h5H,2-4,6,15H2,1H3,(H,17,18,19).
What are the key properties of [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine?
[1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine has a molecular weight of 304.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-6-(4,4,4-trifluorobutoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine is sourced from PubChem (CID 82782495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).