2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

C16H20N6O2S — CID 164540923

IUPAC2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(/C(C)=C3\C=CN=C3N)cn2)C1
InChIInChI=1S/C16H20N6O2S/c1-3-25(23,24)21-10-16(11-21,5-6-17)22-9-13(8-20-22)12(2)14-4-7-19-15(14)18/h4,7-9H,3,5,10-11H2,1-2H3,(H2,18,19)/b14-12+
InChIKeyLSFVKPCBCYOQRX-WYMLVPIESA-N
MW360.44 g/mol
LogP0.82
Rot. Bonds5

About 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 164540923) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
PubChem CID164540923
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(/C(C)=C3\C=CN=C3N)cn2)C1
InChIInChI=1S/C16H20N6O2S/c1-3-25(23,24)21-10-16(11-21,5-6-17)22-9-13(8-20-22)12(2)14-4-7-19-15(14)18/h4,7-9H,3,5,10-11H2,1-2H3,(H2,18,19)/b14-12+
InChIKeyLSFVKPCBCYOQRX-WYMLVPIESA-N
XLogP0.82
TPSA117.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 163210881
potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide
CID 166481740
2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 125462124
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
CID 146589107
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 167126037
2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 122667431
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile
CID 123179436
carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten
CID 158074292
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 140923815

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (CID 164540923) is 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(/C(C)=C3\C=CN=C3N)cn2)C1.
What is the InChIKey of 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is LSFVKPCBCYOQRX-WYMLVPIESA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-3-25(23,24)21-10-16(11-21,5-6-17)22-9-13(8-20-22)12(2)14-4-7-19-15(14)18/h4,7-9H,3,5,10-11H2,1-2H3,(H2,18,19)/b14-12+.
What are the key properties of 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 360.44 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(1E)-1-(2-aminopyrrol-3-ylidene)ethyl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 164540923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).