3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C8H8IN3O — CID 114514470

IUPAC3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(C)c(I)c2n1
InChIInChI=1S/C8H8IN3O/c1-4-3-6(13)12-8(10-4)7(9)5(2)11-12/h3,11H,1-2H3
InChIKeyZYCVSTSSPYADPG-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.24
Rot. Bonds

About 3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 114514470) has the molecular formula C8H8IN3O and a molecular weight of 289.08 g/mol. Its IUPAC name is 3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID114514470
Molecular FormulaC8H8IN3O
Molecular Weight289.08 g/mol
Exact Mass288.97
IUPAC Name3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(C)c(I)c2n1
InChIInChI=1S/C8H8IN3O/c1-4-3-6(13)12-8(10-4)7(9)5(2)11-12/h3,11H,1-2H3
InChIKeyZYCVSTSSPYADPG-UHFFFAOYSA-N
XLogP1.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.24
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-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 114514470) is 3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(C)c(I)c2n1.
What is the InChIKey of 3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZYCVSTSSPYADPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3O/c1-4-3-6(13)12-8(10-4)7(9)5(2)11-12/h3,11H,1-2H3.
What are the key properties of 3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 289.08 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 114514470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).