1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione

C17H18FN3S — CID 91407012

IUPAC1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione
SMILESCC1=Nc2[nH]ncc2C(c2ccccc2F)C1C(=S)C(C)C
InChIInChI=1S/C17H18FN3S/c1-9(2)16(22)14-10(3)20-17-12(8-19-21-17)15(14)11-6-4-5-7-13(11)18/h4-9,14-15H,1-3H3,(H,19,21)
InChIKeyVOZWJOSULLMXJS-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.43
Rot. Bonds3

About 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione

1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione (PubChem CID 91407012) has the molecular formula C17H18FN3S and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione
PubChem CID91407012
Molecular FormulaC17H18FN3S
Molecular Weight315.42 g/mol
Exact Mass315.12
IUPAC Name1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione
SMILESCC1=Nc2[nH]ncc2C(c2ccccc2F)C1C(=S)C(C)C
InChIInChI=1S/C17H18FN3S/c1-9(2)16(22)14-10(3)20-17-12(8-19-21-17)15(14)11-6-4-5-7-13(11)18/h4-9,14-15H,1-3H3,(H,19,21)
InChIKeyVOZWJOSULLMXJS-UHFFFAOYSA-N
XLogP4.43
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione?
The IUPAC name of 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione (CID 91407012) is 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione.
What is the SMILES notation for 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione?
The canonical SMILES for 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione is CC1=Nc2[nH]ncc2C(c2ccccc2F)C1C(=S)C(C)C.
What is the InChIKey of 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione?
The InChIKey is VOZWJOSULLMXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3S/c1-9(2)16(22)14-10(3)20-17-12(8-19-21-17)15(14)11-6-4-5-7-13(11)18/h4-9,14-15H,1-3H3,(H,19,21).
What are the key properties of 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione?
1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione has a molecular weight of 315.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione is sourced from PubChem (CID 91407012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).