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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Related Compounds

1H-Pyrazolo[3,4-d]pyrimidin-4-amine
CID 75420
Pyrazolo(1,5-a)pyrimidine-3-carbonitrile
CID 819275
1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 94753
5-Ethyl-8-methyl-2-(2-(1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)ethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 72705092
2-undecyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11289252
2-decyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11380352
N,N-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221159
n-Methyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221158
5,8-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-vinyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 90018218
2-nonyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11149670
2-octyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11242074
N-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219754

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).