4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C12H12BrN3S — CID 155301116

IUPAC4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCSCCCc1cc(Br)c2c(C#N)cnn2c1
InChIInChI=1S/C12H12BrN3S/c1-17-4-2-3-9-5-11(13)12-10(6-14)7-15-16(12)8-9/h5,7-8H,2-4H2,1H3
InChIKeyDXQCDRDDJFGQBM-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.26
Rot. Bonds4

About 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155301116) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155301116
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCSCCCc1cc(Br)c2c(C#N)cnn2c1
InChIInChI=1S/C12H12BrN3S/c1-17-4-2-3-9-5-11(13)12-10(6-14)7-15-16(12)8-9/h5,7-8H,2-4H2,1H3
InChIKeyDXQCDRDDJFGQBM-UHFFFAOYSA-N
XLogP3.26
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155301116) is 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile is CSCCCc1cc(Br)c2c(C#N)cnn2c1.
What is the InChIKey of 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is DXQCDRDDJFGQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c1-17-4-2-3-9-5-11(13)12-10(6-14)7-15-16(12)8-9/h5,7-8H,2-4H2,1H3.
What are the key properties of 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 310.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(3-methylsulfanylpropyl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155301116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).