4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C26H25Br2N7O3S2 — CID 167706193

IUPAC4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(OC3CCSCC3)cc(Br)c12.[H]N=S1(=O)CCC(Oc2cc(Br)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C13H13BrN4O2S.C13H12BrN3OS/c14-12-5-11(8-18-13(12)9(6-15)7-17-18)20-10-1-3-21(16,19)4-2-10;14-12-5-11(18-10-1-3-19-4-2-10)8-17-13(12)9(6-15)7-16-17/h5,7-8,10,16H,1-4H2;5,7-8,10H,1-4H2
InChIKeyZDFBQINXWBYJGV-UHFFFAOYSA-N
MW707.47 g/mol
LogP5.80
Rot. Bonds4

About 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167706193) has the molecular formula C26H25Br2N7O3S2 and a molecular weight of 707.47 g/mol. Its IUPAC name is 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID167706193
Molecular FormulaC26H25Br2N7O3S2
Molecular Weight707.47 g/mol
Exact Mass704.98
IUPAC Name4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(OC3CCSCC3)cc(Br)c12.[H]N=S1(=O)CCC(Oc2cc(Br)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C13H13BrN4O2S.C13H12BrN3OS/c14-12-5-11(8-18-13(12)9(6-15)7-17-18)20-10-1-3-21(16,19)4-2-10;14-12-5-11(18-10-1-3-19-4-2-10)8-17-13(12)9(6-15)7-16-17/h5,7-8,10,16H,1-4H2;5,7-8,10H,1-4H2
InChIKeyZDFBQINXWBYJGV-UHFFFAOYSA-N
XLogP5.80
TPSA141.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167706193) is 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is N#Cc1cnn2cc(OC3CCSCC3)cc(Br)c12.[H]N=S1(=O)CCC(Oc2cc(Br)c3c(C#N)cnn3c2)CC1.
What is the InChIKey of 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is ZDFBQINXWBYJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S.C13H12BrN3OS/c14-12-5-11(8-18-13(12)9(6-15)7-17-18)20-10-1-3-21(16,19)4-2-10;14-12-5-11(18-10-1-3-19-4-2-10)8-17-13(12)9(6-15)7-16-17/h5,7-8,10,16H,1-4H2;5,7-8,10H,1-4H2.
What are the key properties of 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 707.47 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thian-4-yloxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167706193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).