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

C13H13BrN4O2S — CID 155300923

IUPAC4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S1(=O)CCC(Oc2cc(Br)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C13H13BrN4O2S/c14-12-5-11(8-18-13(12)9(6-15)7-17-18)20-10-1-3-21(16,19)4-2-10/h5,7-8,10,16H,1-4H2
InChIKeyDEOUHOVRSFRYNH-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.56
Rot. Bonds2

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

4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155300923) has the molecular formula C13H13BrN4O2S and a molecular weight of 369.24 g/mol. Its IUPAC name is 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[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
PubChem CID155300923
Molecular FormulaC13H13BrN4O2S
Molecular Weight369.24 g/mol
Exact Mass367.99
IUPAC Name4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILES[H]N=S1(=O)CCC(Oc2cc(Br)c3c(C#N)cnn3c2)CC1
InChIInChI=1S/C13H13BrN4O2S/c14-12-5-11(8-18-13(12)9(6-15)7-17-18)20-10-1-3-21(16,19)4-2-10/h5,7-8,10,16H,1-4H2
InChIKeyDEOUHOVRSFRYNH-UHFFFAOYSA-N
XLogP2.56
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155300923) is 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[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?
The canonical SMILES for 4-bromo-6-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile is [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?
The InChIKey is DEOUHOVRSFRYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S/c14-12-5-11(8-18-13(12)9(6-15)7-17-18)20-10-1-3-21(16,19)4-2-10/h5,7-8,10,16H,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-(1-imino-1-oxothian-4-yl)oxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 369.24 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 155300923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).