5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid

C10H12N2O3 — CID 106795145

IUPAC5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid
SMILESC#CC(C)Oc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C10H12N2O3/c1-5-6(2)15-9-8(10(13)14)7(3)11-12(9)4/h1,6H,2-4H3,(H,13,14)
InChIKeyMSOJAQWLODOBCL-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.83
Rot. Bonds3

About 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid

5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 106795145) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID106795145
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid
SMILESC#CC(C)Oc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C10H12N2O3/c1-5-6(2)15-9-8(10(13)14)7(3)11-12(9)4/h1,6H,2-4H3,(H,13,14)
InChIKeyMSOJAQWLODOBCL-UHFFFAOYSA-N
XLogP0.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 82009669
1,3-dimethyl-5-[(1-methylpiperidin-2-yl)methoxy]pyrazole-4-carboxylic acid
CID 65467124
1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
CID 106598525
N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide
CID 114389977
1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid
CID 63758259
1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid
CID 55243865
pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
CID 71859605
5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid
CID 103407005
5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952426
5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43479782
1,3-dimethyl-5-pyridin-3-yloxypyrazole-4-carboxylic acid
CID 43144906
CID 11028273
CID 11028273

Frequently Asked Questions

What is the IUPAC name of 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid (CID 106795145) is 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid is C#CC(C)Oc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is MSOJAQWLODOBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-5-6(2)15-9-8(10(13)14)7(3)11-12(9)4/h1,6H,2-4H3,(H,13,14).
What are the key properties of 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid?
5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 208.22 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 106795145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).