5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile

C13H19N5 — CID 63756463

IUPAC5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NC2CN3CCC2CC3)c1C#N
InChIInChI=1S/C13H19N5/c1-9-11(7-14)13(17(2)16-9)15-12-8-18-5-3-10(12)4-6-18/h10,12,15H,3-6,8H2,1-2H3
InChIKeyUXROZRWUPOOCLB-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.11
Rot. Bonds2

About 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile

5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63756463) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63756463
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NC2CN3CCC2CC3)c1C#N
InChIInChI=1S/C13H19N5/c1-9-11(7-14)13(17(2)16-9)15-12-8-18-5-3-10(12)4-6-18/h10,12,15H,3-6,8H2,1-2H3
InChIKeyUXROZRWUPOOCLB-UHFFFAOYSA-N
XLogP1.11
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile (CID 63756463) is 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NC2CN3CCC2CC3)c1C#N.
What is the InChIKey of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is UXROZRWUPOOCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-9-11(7-14)13(17(2)16-9)15-12-8-18-5-3-10(12)4-6-18/h10,12,15H,3-6,8H2,1-2H3.
What are the key properties of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63756463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).