6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H16N4OS — CID 171948750

IUPAC6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2cc(C(=O)C3CC4CCCC(C3)S4)cnc12
InChIInChI=1S/C16H16N4OS/c17-6-11-8-19-20-9-12(7-18-16(11)20)15(21)10-4-13-2-1-3-14(5-10)22-13/h7-10,13-14H,1-5H2
InChIKeyBOIDBXXHIVQHKK-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.85
Rot. Bonds2

About 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 171948750) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID171948750
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2cc(C(=O)C3CC4CCCC(C3)S4)cnc12
InChIInChI=1S/C16H16N4OS/c17-6-11-8-19-20-9-12(7-18-16(11)20)15(21)10-4-13-2-1-3-14(5-10)22-13/h7-10,13-14H,1-5H2
InChIKeyBOIDBXXHIVQHKK-UHFFFAOYSA-N
XLogP2.85
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 171948750) is 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2cc(C(=O)C3CC4CCCC(C3)S4)cnc12.
What is the InChIKey of 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BOIDBXXHIVQHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-6-11-8-19-20-9-12(7-18-16(11)20)15(21)10-4-13-2-1-3-14(5-10)22-13/h7-10,13-14H,1-5H2.
What are the key properties of 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 312.40 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 171948750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).