1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid

C13H8N6O2 — CID 169339917

IUPAC1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid
SMILESN#CC(C#N)=NNc1ccc(-n2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C13H8N6O2/c14-7-10(8-15)17-16-9-1-3-11(4-2-9)19-6-5-12(18-19)13(20)21/h1-6,16H,(H,20,21)
InChIKeyNEGXCTKPIRHXCN-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.39
Rot. Bonds4

About 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid

1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 169339917) has the molecular formula C13H8N6O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID169339917
Molecular FormulaC13H8N6O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid
SMILESN#CC(C#N)=NNc1ccc(-n2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C13H8N6O2/c14-7-10(8-15)17-16-9-1-3-11(4-2-9)19-6-5-12(18-19)13(20)21/h1-6,16H,(H,20,21)
InChIKeyNEGXCTKPIRHXCN-UHFFFAOYSA-N
XLogP1.39
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid (CID 169339917) is 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid is N#CC(C#N)=NNc1ccc(-n2ccc(C(=O)O)n2)cc1.
What is the InChIKey of 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is NEGXCTKPIRHXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O2/c14-7-10(8-15)17-16-9-1-3-11(4-2-9)19-6-5-12(18-19)13(20)21/h1-6,16H,(H,20,21).
What are the key properties of 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid?
1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 169339917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).