3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one

C12H10F5N3O — CID 135562169

IUPAC3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCn1nc(C2CC2)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21
InChIInChI=1S/C12H10F5N3O/c1-20-10-8(9(19-20)5-2-3-5)6(4-7(21)18-10)11(13,14)12(15,16)17/h4-5H,2-3H2,1H3,(H,18,21)
InChIKeyIDGMPZAFUDCHPF-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.79
Rot. Bonds2

About 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one

3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135562169) has the molecular formula C12H10F5N3O and a molecular weight of 307.22 g/mol. Its IUPAC name is 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135562169
Molecular FormulaC12H10F5N3O
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Name3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCn1nc(C2CC2)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21
InChIInChI=1S/C12H10F5N3O/c1-20-10-8(9(19-20)5-2-3-5)6(4-7(21)18-10)11(13,14)12(15,16)17/h4-5H,2-3H2,1H3,(H,18,21)
InChIKeyIDGMPZAFUDCHPF-UHFFFAOYSA-N
XLogP2.79
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135562169) is 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is Cn1nc(C2CC2)c2c(C(F)(F)C(F)(F)F)cc(=O)[nH]c21.
What is the InChIKey of 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is IDGMPZAFUDCHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3O/c1-20-10-8(9(19-20)5-2-3-5)6(4-7(21)18-10)11(13,14)12(15,16)17/h4-5H,2-3H2,1H3,(H,18,21).
What are the key properties of 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 307.22 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-methyl-4-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135562169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).