4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine

C6H9ClN4 — CID 67270173

IUPAC4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine
SMILESCN1NCC2=C(Cl)NC=NC21
InChIInChI=1S/C6H9ClN4/c1-11-6-4(2-10-11)5(7)8-3-9-6/h3,6,10H,2H2,1H3,(H,8,9)
InChIKeyGIGXMEGRZLFKPS-UHFFFAOYSA-N
MW172.62 g/mol
LogP-0.16
Rot. Bonds

About 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine

4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine (PubChem CID 67270173) has the molecular formula C6H9ClN4 and a molecular weight of 172.62 g/mol. Its IUPAC name is 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine
PubChem CID67270173
Molecular FormulaC6H9ClN4
Molecular Weight172.62 g/mol
Exact Mass172.05
IUPAC Name4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine
SMILESCN1NCC2=C(Cl)NC=NC21
InChIInChI=1S/C6H9ClN4/c1-11-6-4(2-10-11)5(7)8-3-9-6/h3,6,10H,2H2,1H3,(H,8,9)
InChIKeyGIGXMEGRZLFKPS-UHFFFAOYSA-N
XLogP-0.16
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine (CID 67270173) is 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine is CN1NCC2=C(Cl)NC=NC21.
What is the InChIKey of 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine?
The InChIKey is GIGXMEGRZLFKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4/c1-11-6-4(2-10-11)5(7)8-3-9-6/h3,6,10H,2H2,1H3,(H,8,9).
What are the key properties of 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine?
4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine has a molecular weight of 172.62 g/mol, XLogP of -0.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2,3,5,7a-tetrahydropyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67270173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).