1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide

C10H11F3N6 — CID 122616722

IUPAC1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCC(F)(F)F)nc2c1cnn2C
InChIInChI=1S/C10H11F3N6/c1-19-9-5(4-16-19)7(8(14)15)17-6(18-9)2-3-10(11,12)13/h4H,2-3H2,1H3,(H3,14,15)
InChIKeyFIEYEUJSPBTTJX-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.14
Rot. Bonds3

About 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide

1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide (PubChem CID 122616722) has the molecular formula C10H11F3N6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide
PubChem CID122616722
Molecular FormulaC10H11F3N6
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC Name1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCC(F)(F)F)nc2c1cnn2C
InChIInChI=1S/C10H11F3N6/c1-19-9-5(4-16-19)7(8(14)15)17-6(18-9)2-3-10(11,12)13/h4H,2-3H2,1H3,(H3,14,15)
InChIKeyFIEYEUJSPBTTJX-UHFFFAOYSA-N
XLogP1.14
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The IUPAC name of 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide (CID 122616722) is 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide.
What is the SMILES notation for 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The canonical SMILES for 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide is [H]/N=C(\N)c1nc(CCC(F)(F)F)nc2c1cnn2C.
What is the InChIKey of 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The InChIKey is FIEYEUJSPBTTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6/c1-19-9-5(4-16-19)7(8(14)15)17-6(18-9)2-3-10(11,12)13/h4H,2-3H2,1H3,(H3,14,15).
What are the key properties of 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide has a molecular weight of 272.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide is sourced from PubChem (CID 122616722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).