6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one

C8H5F3IN3O — CID 169148744

IUPAC6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCn1nc(C(F)(F)F)c2c(=O)[nH]c(I)cc21
InChIInChI=1S/C8H5F3IN3O/c1-15-3-2-4(12)13-7(16)5(3)6(14-15)8(9,10)11/h2H,1H3,(H,13,16)
InChIKeyILFJFPSFRYNHDB-UHFFFAOYSA-N
MW343.05 g/mol
LogP1.88
Rot. Bonds

About 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one

6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 169148744) has the molecular formula C8H5F3IN3O and a molecular weight of 343.05 g/mol. Its IUPAC name is 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID169148744
Molecular FormulaC8H5F3IN3O
Molecular Weight343.05 g/mol
Exact Mass342.94
IUPAC Name6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCn1nc(C(F)(F)F)c2c(=O)[nH]c(I)cc21
InChIInChI=1S/C8H5F3IN3O/c1-15-3-2-4(12)13-7(16)5(3)6(14-15)8(9,10)11/h2H,1H3,(H,13,16)
InChIKeyILFJFPSFRYNHDB-UHFFFAOYSA-N
XLogP1.88
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.05
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one (CID 169148744) is 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one is Cn1nc(C(F)(F)F)c2c(=O)[nH]c(I)cc21.
What is the InChIKey of 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is ILFJFPSFRYNHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3IN3O/c1-15-3-2-4(12)13-7(16)5(3)6(14-15)8(9,10)11/h2H,1H3,(H,13,16).
What are the key properties of 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 343.05 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 169148744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).