4-ethynyl-1-methylpyrazole-3-carboxylic acid

C7H6N2O2 — CID 66509424

IUPAC4-ethynyl-1-methylpyrazole-3-carboxylic acid
SMILESC#Cc1cn(C)nc1C(=O)O
InChIInChI=1S/C7H6N2O2/c1-3-5-4-9(2)8-6(5)7(10)11/h1,4H,2H3,(H,10,11)
InChIKeyPGGPTANNQMAHLS-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.10
Rot. Bonds1

About 4-ethynyl-1-methylpyrazole-3-carboxylic acid

4-ethynyl-1-methylpyrazole-3-carboxylic acid (PubChem CID 66509424) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 4-ethynyl-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethynyl-1-methylpyrazole-3-carboxylic acid
PubChem CID66509424
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name4-ethynyl-1-methylpyrazole-3-carboxylic acid
SMILESC#Cc1cn(C)nc1C(=O)O
InChIInChI=1S/C7H6N2O2/c1-3-5-4-9(2)8-6(5)7(10)11/h1,4H,2H3,(H,10,11)
InChIKeyPGGPTANNQMAHLS-UHFFFAOYSA-N
XLogP0.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-pyrazole-5-carboxylic acid
CID 643158
1-methyl-1H-pyrazole-3-carboxylic acid
CID 573176
4-iodo-1-methyl-1H-pyrazole-3-carboxylic acid
CID 619777
4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid
CID 673686
4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid
CID 673687
1-propyl-1H-pyrazole-3-carboxylic acid
CID 6485387
1-ethyl-1H-pyrazole-3-carboxylic acid
CID 574464
1,4-dimethyl-1H-pyrazole-5-carboxylic acid
CID 643150
1-methyl-1H-pyrazole-3,4-dicarboxylic acid
CID 12659064
1-methyl-1H-pyrazole-4,5-dicarboxylic acid
CID 19623309
4-bromo-1-methyl-1H-pyrazole-3-carboxylic acid
CID 536013
4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid
CID 594685

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-ethynyl-1-methylpyrazole-3-carboxylic acid (CID 66509424) is 4-ethynyl-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethynyl-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethynyl-1-methylpyrazole-3-carboxylic acid is C#Cc1cn(C)nc1C(=O)O.
What is the InChIKey of 4-ethynyl-1-methylpyrazole-3-carboxylic acid?
The InChIKey is PGGPTANNQMAHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-3-5-4-9(2)8-6(5)7(10)11/h1,4H,2H3,(H,10,11).
What are the key properties of 4-ethynyl-1-methylpyrazole-3-carboxylic acid?
4-ethynyl-1-methylpyrazole-3-carboxylic acid has a molecular weight of 150.14 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66509424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).