1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile

C16H13N5O2S — CID 126900569

IUPAC1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(S(=O)(=O)c3cccc4cccnc34)C2)c1
InChIInChI=1S/C16H13N5O2S/c17-7-12-8-19-21(9-12)14-10-20(11-14)24(22,23)15-5-1-3-13-4-2-6-18-16(13)15/h1-6,8-9,14H,10-11H2
InChIKeyVATYROUFSGVFIE-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.55
Rot. Bonds3

About 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile

1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile (PubChem CID 126900569) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile
PubChem CID126900569
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(S(=O)(=O)c3cccc4cccnc34)C2)c1
InChIInChI=1S/C16H13N5O2S/c17-7-12-8-19-21(9-12)14-10-20(11-14)24(22,23)15-5-1-3-13-4-2-6-18-16(13)15/h1-6,8-9,14H,10-11H2
InChIKeyVATYROUFSGVFIE-UHFFFAOYSA-N
XLogP1.55
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile (CID 126900569) is 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile is N#Cc1cnn(C2CN(S(=O)(=O)c3cccc4cccnc34)C2)c1.
What is the InChIKey of 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile?
The InChIKey is VATYROUFSGVFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c17-7-12-8-19-21(9-12)14-10-20(11-14)24(22,23)15-5-1-3-13-4-2-6-18-16(13)15/h1-6,8-9,14H,10-11H2.
What are the key properties of 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile?
1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile has a molecular weight of 339.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 126900569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).