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

C10H12IN3O — CID 114514472

IUPAC6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)nc2c(I)c(C)[nH]n2c1=O
InChIInChI=1S/C10H12IN3O/c1-4-7-5(2)12-9-8(11)6(3)13-14(9)10(7)15/h13H,4H2,1-3H3
InChIKeyWOPFOBSWXBNRHC-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.81
Rot. Bonds1

About 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 114514472) has the molecular formula C10H12IN3O and a molecular weight of 317.13 g/mol. Its IUPAC name is 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID114514472
Molecular FormulaC10H12IN3O
Molecular Weight317.13 g/mol
Exact Mass317.00
IUPAC Name6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)nc2c(I)c(C)[nH]n2c1=O
InChIInChI=1S/C10H12IN3O/c1-4-7-5(2)12-9-8(11)6(3)13-14(9)10(7)15/h13H,4H2,1-3H3
InChIKeyWOPFOBSWXBNRHC-UHFFFAOYSA-N
XLogP1.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.81
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 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 114514472) is 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1c(C)nc2c(I)c(C)[nH]n2c1=O.
What is the InChIKey of 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WOPFOBSWXBNRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O/c1-4-7-5(2)12-9-8(11)6(3)13-14(9)10(7)15/h13H,4H2,1-3H3.
What are the key properties of 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 317.13 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 114514472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).