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

C23H23N5O — CID 171948746

IUPAC6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2cc(C(=O)C3CC4CCCC(C3)N4Cc3ccccc3)cnc12
InChIInChI=1S/C23H23N5O/c24-11-18-13-26-28-15-19(12-25-23(18)28)22(29)17-9-20-7-4-8-21(10-17)27(20)14-16-5-2-1-3-6-16/h1-3,5-6,12-13,15,17,20-21H,4,7-10,14H2
InChIKeyIEPXNZAPCFUPOB-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.62
Rot. Bonds4

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

6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 171948746) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID171948746
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2cc(C(=O)C3CC4CCCC(C3)N4Cc3ccccc3)cnc12
InChIInChI=1S/C23H23N5O/c24-11-18-13-26-28-15-19(12-25-23(18)28)22(29)17-9-20-7-4-8-21(10-17)27(20)14-16-5-2-1-3-6-16/h1-3,5-6,12-13,15,17,20-21H,4,7-10,14H2
InChIKeyIEPXNZAPCFUPOB-UHFFFAOYSA-N
XLogP3.62
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 171948750
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 171950687
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
9H-fluoren-9-ylmethyl 7-(3-cyanopyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948756
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(dimethylamino)-3-pyridinyl]methanone
CID 171946870
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171943972

Frequently Asked Questions

What is the IUPAC name of 6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 171948746) is 6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2cc(C(=O)C3CC4CCCC(C3)N4Cc3ccccc3)cnc12.
What is the InChIKey of 6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is IEPXNZAPCFUPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c24-11-18-13-26-28-15-19(12-25-23(18)28)22(29)17-9-20-7-4-8-21(10-17)27(20)14-16-5-2-1-3-6-16/h1-3,5-6,12-13,15,17,20-21H,4,7-10,14H2.
What are the key properties of 6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 385.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 171948746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).