3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

C22H22N8OS — CID 157038172

IUPAC3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILES[H]N=S1(=O)CCN(c2ccn3nc(-c4cccc(C#N)c4)c(-c4ccnn4CC)c3n2)CC1
InChIInChI=1S/C22H22N8OS/c1-2-29-18(6-8-25-29)20-21(17-5-3-4-16(14-17)15-23)27-30-9-7-19(26-22(20)30)28-10-12-32(24,31)13-11-28/h3-9,14,24H,2,10-13H2,1H3
InChIKeyWMGXGSLTQQQKMQ-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.02
Rot. Bonds4

About 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 157038172) has the molecular formula C22H22N8OS and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
PubChem CID157038172
Molecular FormulaC22H22N8OS
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC Name3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILES[H]N=S1(=O)CCN(c2ccn3nc(-c4cccc(C#N)c4)c(-c4ccnn4CC)c3n2)CC1
InChIInChI=1S/C22H22N8OS/c1-2-29-18(6-8-25-29)20-21(17-5-3-4-16(14-17)15-23)27-30-9-7-19(26-22(20)30)28-10-12-32(24,31)13-11-28/h3-9,14,24H,2,10-13H2,1H3
InChIKeyWMGXGSLTQQQKMQ-UHFFFAOYSA-N
XLogP3.02
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038437
2-(3-cyanophenyl)-3-(1-ethyl-4-methylpyrazol-5-yl)-N-(2-hydroxy-2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 157038660
3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038252
2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 175885601
3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105447
3-[3-(2,6-dimethyl-4-pyridinyl)-5-[(1-methyl-2-oxopiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038163
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038459
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038671
3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 175885580
2-(3-fluorophenyl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 157038339
2-(3-cyanophenyl)-3-(5-fluoro-2,6-dimethyl-1,2-dihydropyridin-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 166829281
1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea
CID 157038390

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 157038172) is 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is [H]N=S1(=O)CCN(c2ccn3nc(-c4cccc(C#N)c4)c(-c4ccnn4CC)c3n2)CC1.
What is the InChIKey of 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is WMGXGSLTQQQKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8OS/c1-2-29-18(6-8-25-29)20-21(17-5-3-4-16(14-17)15-23)27-30-9-7-19(26-22(20)30)28-10-12-32(24,31)13-11-28/h3-9,14,24H,2,10-13H2,1H3.
What are the key properties of 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 446.54 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylpyrazol-3-yl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 157038172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).