5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid

C11H15N4O2+ — CID 69159842

IUPAC5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid
SMILESCCCC[N+]1(c2[nH]ncc2C(=O)O)C=CC=N1
InChIInChI=1S/C11H14N4O2/c1-2-3-6-15(7-4-5-13-15)10-9(11(16)17)8-12-14-10/h4-5,7-8H,2-3,6H2,1H3,(H-,12,14,16,17)/p+1
InChIKeyYFHCQZYBVXNDCC-UHFFFAOYSA-O
MW235.27 g/mol
LogP1.73
Rot. Bonds5

About 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid

5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 69159842) has the molecular formula C11H15N4O2+ and a molecular weight of 235.27 g/mol. Its IUPAC name is 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID69159842
Molecular FormulaC11H15N4O2+
Molecular Weight235.27 g/mol
Exact Mass235.12
IUPAC Name5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid
SMILESCCCC[N+]1(c2[nH]ncc2C(=O)O)C=CC=N1
InChIInChI=1S/C11H14N4O2/c1-2-3-6-15(7-4-5-13-15)10-9(11(16)17)8-12-14-10/h4-5,7-8H,2-3,6H2,1H3,(H-,12,14,16,17)/p+1
InChIKeyYFHCQZYBVXNDCC-UHFFFAOYSA-O
XLogP1.73
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid (CID 69159842) is 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid is CCCC[N+]1(c2[nH]ncc2C(=O)O)C=CC=N1.
What is the InChIKey of 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is YFHCQZYBVXNDCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N4O2/c1-2-3-6-15(7-4-5-13-15)10-9(11(16)17)8-12-14-10/h4-5,7-8H,2-3,6H2,1H3,(H-,12,14,16,17)/p+1.
What are the key properties of 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid?
5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 235.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butylpyrazol-1-ium-1-yl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 69159842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).