N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C12H8N6O2S — CID 95754794

IUPACN-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESN#CCn1ccc(NC(=O)c2cnc3sccn3c2=O)n1
InChIInChI=1S/C12H8N6O2S/c13-2-4-17-3-1-9(16-17)15-10(19)8-7-14-12-18(11(8)20)5-6-21-12/h1,3,5-7H,4H2,(H,15,16,19)
InChIKeyVGGJCSVCZGORHQ-UHFFFAOYSA-N
MW300.30 g/mol
LogP0.73
Rot. Bonds3

About N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 95754794) has the molecular formula C12H8N6O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID95754794
Molecular FormulaC12H8N6O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC NameN-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESN#CCn1ccc(NC(=O)c2cnc3sccn3c2=O)n1
InChIInChI=1S/C12H8N6O2S/c13-2-4-17-3-1-9(16-17)15-10(19)8-7-14-12-18(11(8)20)5-6-21-12/h1,3,5-7H,4H2,(H,15,16,19)
InChIKeyVGGJCSVCZGORHQ-UHFFFAOYSA-N
XLogP0.73
TPSA105.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 95754794) is N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is N#CCn1ccc(NC(=O)c2cnc3sccn3c2=O)n1.
What is the InChIKey of N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is VGGJCSVCZGORHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O2S/c13-2-4-17-3-1-9(16-17)15-10(19)8-7-14-12-18(11(8)20)5-6-21-12/h1,3,5-7H,4H2,(H,15,16,19).
What are the key properties of N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 300.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 95754794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).