2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile

C14H13N6OS+ — CID 4746423

IUPAC2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCc1cc(C)n(C(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)n1
InChIInChI=1S/C14H12N6OS/c1-8-3-9(2)20(19-8)12(21)7-22-14-11(6-16)4-10(5-15)13(17)18-14/h3-4H,7H2,1-2H3,(H2,17,18)/p+1
InChIKeyFHDQMKKXHZPVLV-UHFFFAOYSA-O
MW313.37 g/mol
LogP1.07
Rot. Bonds3

About 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile

2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile (PubChem CID 4746423) has the molecular formula C14H13N6OS+ and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
PubChem CID4746423
Molecular FormulaC14H13N6OS+
Molecular Weight313.37 g/mol
Exact Mass313.09
IUPAC Name2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESCc1cc(C)n(C(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)n1
InChIInChI=1S/C14H12N6OS/c1-8-3-9(2)20(19-8)12(21)7-22-14-11(6-16)4-10(5-15)13(17)18-14/h3-4H,7H2,1-2H3,(H2,17,18)/p+1
InChIKeyFHDQMKKXHZPVLV-UHFFFAOYSA-O
XLogP1.07
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile (CID 4746423) is 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile is Cc1cc(C)n(C(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)n1.
What is the InChIKey of 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is FHDQMKKXHZPVLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N6OS/c1-8-3-9(2)20(19-8)12(21)7-22-14-11(6-16)4-10(5-15)13(17)18-14/h3-4H,7H2,1-2H3,(H2,17,18)/p+1.
What are the key properties of 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 313.37 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 4746423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).