6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine

C9H9N5 — CID 140764707

IUPAC6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
SMILES[C-]#[N+]c1ncc2cnn(C(C)C)c2n1
InChIInChI=1S/C9H9N5/c1-6(2)14-8-7(5-12-14)4-11-9(10-3)13-8/h4-6H,1-2H3
InChIKeyHURJLUJPDGCERN-UHFFFAOYSA-N
MW187.21 g/mol
LogP1.96
Rot. Bonds1

About 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine

6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine (PubChem CID 140764707) has the molecular formula C9H9N5 and a molecular weight of 187.21 g/mol. Its IUPAC name is 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
PubChem CID140764707
Molecular FormulaC9H9N5
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
SMILES[C-]#[N+]c1ncc2cnn(C(C)C)c2n1
InChIInChI=1S/C9H9N5/c1-6(2)14-8-7(5-12-14)4-11-9(10-3)13-8/h4-6H,1-2H3
InChIKeyHURJLUJPDGCERN-UHFFFAOYSA-N
XLogP1.96
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine (CID 140764707) is 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine is [C-]#[N+]c1ncc2cnn(C(C)C)c2n1.
What is the InChIKey of 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
The InChIKey is HURJLUJPDGCERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5/c1-6(2)14-8-7(5-12-14)4-11-9(10-3)13-8/h4-6H,1-2H3.
What are the key properties of 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine?
6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine has a molecular weight of 187.21 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 140764707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).