5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide

C12H9BrN6O — CID 52997070

IUPAC5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide
SMILESN#Cc1nn(CC(=O)[n+]2ccccc2)c(N)c1C#N.[Br-]
InChIInChI=1S/C12H9N6O.BrH/c13-6-9-10(7-14)16-18(12(9)15)8-11(19)17-4-2-1-3-5-17;/h1-5H,8,15H2;1H/q+1;/p-1
InChIKeyRYMQDOUYEYPPJJ-UHFFFAOYSA-M
MW333.15 g/mol
LogP-3.16
Rot. Bonds2

About 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide

5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide (PubChem CID 52997070) has the molecular formula C12H9BrN6O and a molecular weight of 333.15 g/mol. Its IUPAC name is 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide.

Molecular Properties

Compound Name5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide
PubChem CID52997070
Molecular FormulaC12H9BrN6O
Molecular Weight333.15 g/mol
Exact Mass332.00
IUPAC Name5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide
SMILESN#Cc1nn(CC(=O)[n+]2ccccc2)c(N)c1C#N.[Br-]
InChIInChI=1S/C12H9N6O.BrH/c13-6-9-10(7-14)16-18(12(9)15)8-11(19)17-4-2-1-3-5-17;/h1-5H,8,15H2;1H/q+1;/p-1
InChIKeyRYMQDOUYEYPPJJ-UHFFFAOYSA-M
XLogP-3.16
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 5-3.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,5-diaminopyrazole-3,4-dicarbonitrile
CID 55289853
2-[5-amino-4-cyano-3-(oxan-4-ylamino)pyrazol-1-yl]acetic acid
CID 102796631
2-[5-amino-3-(3-aminopiperidin-1-yl)-4-cyanopyrazol-1-yl]acetic acid
CID 102796625
ethyl 2-[5-amino-4-cyano-3-(dimethylamino)pyrazol-1-yl]acetate
CID 102809087
2-(5-amino-4-cyano-1-methylpyrazol-3-yl)acetic acid
CID 83856514
ethyl 2-[5-amino-4-cyano-3-(diethylamino)pyrazol-1-yl]acetate
CID 102796587
5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile
CID 15389840
5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid
CID 82589897
5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
CID 82589932
2-(5-amino-4-cyano-3-methylpyrazol-1-yl)-N-(4-fluorophenyl)acetamide
CID 71918815
5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764115
2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate
CID 140639473

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide?
The IUPAC name of 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide (CID 52997070) is 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide.
What is the SMILES notation for 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide?
The canonical SMILES for 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide is N#Cc1nn(CC(=O)[n+]2ccccc2)c(N)c1C#N.[Br-].
What is the InChIKey of 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide?
The InChIKey is RYMQDOUYEYPPJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9N6O.BrH/c13-6-9-10(7-14)16-18(12(9)15)8-11(19)17-4-2-1-3-5-17;/h1-5H,8,15H2;1H/q+1;/p-1.
What are the key properties of 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide?
5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide has a molecular weight of 333.15 g/mol, XLogP of -3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-oxo-2-pyridin-1-ium-1-ylethyl)pyrazole-3,4-dicarbonitrile bromide is sourced from PubChem (CID 52997070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).