2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile

C17H17N5O3S — CID 158440489

IUPAC2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C2CCC1CN(C(=O)C1=CN=NC1)C2
InChIInChI=1S/C17H17N5O3S/c18-7-12-3-1-2-4-16(12)26(24,25)22-14-5-6-15(22)11-21(10-14)17(23)13-8-19-20-9-13/h1-4,8,14-15H,5-6,9-11H2
InChIKeyHCTGVVFXRYRHFW-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.27
Rot. Bonds3

About 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile

2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile (PubChem CID 158440489) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
PubChem CID158440489
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C2CCC1CN(C(=O)C1=CN=NC1)C2
InChIInChI=1S/C17H17N5O3S/c18-7-12-3-1-2-4-16(12)26(24,25)22-14-5-6-15(22)11-21(10-14)17(23)13-8-19-20-9-13/h1-4,8,14-15H,5-6,9-11H2
InChIKeyHCTGVVFXRYRHFW-UHFFFAOYSA-N
XLogP1.27
TPSA106.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile (CID 158440489) is 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile is N#Cc1ccccc1S(=O)(=O)N1C2CCC1CN(C(=O)C1=CN=NC1)C2.
What is the InChIKey of 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
The InChIKey is HCTGVVFXRYRHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c18-7-12-3-1-2-4-16(12)26(24,25)22-14-5-6-15(22)11-21(10-14)17(23)13-8-19-20-9-13/h1-4,8,14-15H,5-6,9-11H2.
What are the key properties of 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile?
2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile has a molecular weight of 371.42 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 158440489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).