5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile

C13H14BrN7 — CID 102796725

IUPAC5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
SMILESN#Cc1c(N2CCNCC2)nn(-c2ccc(Br)cn2)c1N
InChIInChI=1S/C13H14BrN7/c14-9-1-2-11(18-8-9)21-12(16)10(7-15)13(19-21)20-5-3-17-4-6-20/h1-2,8,17H,3-6,16H2
InChIKeyVNNCEZPXANWNQY-UHFFFAOYSA-N
MW348.21 g/mol
LogP0.89
Rot. Bonds2

About 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile

5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile (PubChem CID 102796725) has the molecular formula C13H14BrN7 and a molecular weight of 348.21 g/mol. Its IUPAC name is 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
PubChem CID102796725
Molecular FormulaC13H14BrN7
Molecular Weight348.21 g/mol
Exact Mass347.05
IUPAC Name5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
SMILESN#Cc1c(N2CCNCC2)nn(-c2ccc(Br)cn2)c1N
InChIInChI=1S/C13H14BrN7/c14-9-1-2-11(18-8-9)21-12(16)10(7-15)13(19-21)20-5-3-17-4-6-20/h1-2,8,17H,3-6,16H2
InChIKeyVNNCEZPXANWNQY-UHFFFAOYSA-N
XLogP0.89
TPSA95.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile (CID 102796725) is 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile is N#Cc1c(N2CCNCC2)nn(-c2ccc(Br)cn2)c1N.
What is the InChIKey of 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile?
The InChIKey is VNNCEZPXANWNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7/c14-9-1-2-11(18-8-9)21-12(16)10(7-15)13(19-21)20-5-3-17-4-6-20/h1-2,8,17H,3-6,16H2.
What are the key properties of 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile?
5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile has a molecular weight of 348.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 102796725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).