4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C19H19N7O2S — CID 129236920

IUPAC4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H19N7O2S/c1-3-29(27,28)25-11-19(12-25,13(2)6-20)26-10-15(9-24-26)17-14(7-21)8-23-18-16(17)4-5-22-18/h4-5,8-10,13H,3,11-12H2,1-2H3,(H,22,23)
InChIKeySLVRELOFWFQAMI-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.82
Rot. Bonds5

About 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 129236920) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID129236920
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H19N7O2S/c1-3-29(27,28)25-11-19(12-25,13(2)6-20)26-10-15(9-24-26)17-14(7-21)8-23-18-16(17)4-5-22-18/h4-5,8-10,13H,3,11-12H2,1-2H3,(H,22,23)
InChIKeySLVRELOFWFQAMI-UHFFFAOYSA-N
XLogP1.82
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 129236920) is 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is SLVRELOFWFQAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-3-29(27,28)25-11-19(12-25,13(2)6-20)26-10-15(9-24-26)17-14(7-21)8-23-18-16(17)4-5-22-18/h4-5,8-10,13H,3,11-12H2,1-2H3,(H,22,23).
What are the key properties of 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 409.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(1-cyanoethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 129236920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).