5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione

C12H13N5OS — CID 115321762

IUPAC5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CCn3cccn3)c2n1
InChIInChI=1S/C12H13N5OS/c1-18-10-4-3-9-11(15-10)17(12(19)14-9)8-7-16-6-2-5-13-16/h2-6H,7-8H2,1H3,(H,14,19)
InChIKeyQCYLPFLOIFGIJZ-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.00
Rot. Bonds4

About 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione

5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115321762) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115321762
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CCn3cccn3)c2n1
InChIInChI=1S/C12H13N5OS/c1-18-10-4-3-9-11(15-10)17(12(19)14-9)8-7-16-6-2-5-13-16/h2-6H,7-8H2,1H3,(H,14,19)
InChIKeyQCYLPFLOIFGIJZ-UHFFFAOYSA-N
XLogP2.00
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-(2-pyridin-2-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321614
3-(2-cyclopropylethyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286821
5-methoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321867
5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321637
5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115520833
3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850902
4-[(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382474
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 105419282
3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea
CID 83115096
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115322004
7-methyl-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288641
5-methoxy-3-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286822

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 115321762) is 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(CCn3cccn3)c2n1.
What is the InChIKey of 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is QCYLPFLOIFGIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-18-10-4-3-9-11(15-10)17(12(19)14-9)8-7-16-6-2-5-13-16/h2-6H,7-8H2,1H3,(H,14,19).
What are the key properties of 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 275.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115321762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).