4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid

C9H12N4O2 — CID 107344322

IUPAC4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid
SMILESN#CCCCCn1cc(N)c(C(=O)O)n1
InChIInChI=1S/C9H12N4O2/c10-4-2-1-3-5-13-6-7(11)8(12-13)9(14)15/h6H,1-3,5,11H2,(H,14,15)
InChIKeyDNEDUQWHQGLMHA-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.86
Rot. Bonds5

About 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid

4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid (PubChem CID 107344322) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid
PubChem CID107344322
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid
SMILESN#CCCCCn1cc(N)c(C(=O)O)n1
InChIInChI=1S/C9H12N4O2/c10-4-2-1-3-5-13-6-7(11)8(12-13)9(14)15/h6H,1-3,5,11H2,(H,14,15)
InChIKeyDNEDUQWHQGLMHA-UHFFFAOYSA-N
XLogP0.86
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid (CID 107344322) is 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid is N#CCCCCn1cc(N)c(C(=O)O)n1.
What is the InChIKey of 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid?
The InChIKey is DNEDUQWHQGLMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c10-4-2-1-3-5-13-6-7(11)8(12-13)9(14)15/h6H,1-3,5,11H2,(H,14,15).
What are the key properties of 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid?
4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid has a molecular weight of 208.22 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107344322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).