3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C6H8IN3 — CID 137131950

IUPAC3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESIc1cnn2c1NCCC2
InChIInChI=1S/C6H8IN3/c7-5-4-9-10-3-1-2-8-6(5)10/h4,8H,1-3H2
InChIKeyVBPMBLKWANECPJ-UHFFFAOYSA-N
MW249.05 g/mol
LogP1.30
Rot. Bonds

About 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 137131950) has the molecular formula C6H8IN3 and a molecular weight of 249.05 g/mol. Its IUPAC name is 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID137131950
Molecular FormulaC6H8IN3
Molecular Weight249.05 g/mol
Exact Mass248.98
IUPAC Name3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESIc1cnn2c1NCCC2
InChIInChI=1S/C6H8IN3/c7-5-4-9-10-3-1-2-8-6(5)10/h4,8H,1-3H2
InChIKeyVBPMBLKWANECPJ-UHFFFAOYSA-N
XLogP1.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 137131950) is 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Ic1cnn2c1NCCC2.
What is the InChIKey of 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is VBPMBLKWANECPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8IN3/c7-5-4-9-10-3-1-2-8-6(5)10/h4,8H,1-3H2.
What are the key properties of 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 249.05 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137131950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).