3-acetyl-1H-pyrazole-5-carboxylic acid

C6H6N2O3 — CID 16767346

IUPAC3-acetyl-1H-pyrazole-5-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)
InChIKeyHFBWRCZRDIVAMQ-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.31
Rot. Bonds2

About 3-acetyl-1H-pyrazole-5-carboxylic acid

3-acetyl-1H-pyrazole-5-carboxylic acid (PubChem CID 16767346) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-acetyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1H-pyrazole-5-carboxylic acid
PubChem CID16767346
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name3-acetyl-1H-pyrazole-5-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)
InChIKeyHFBWRCZRDIVAMQ-UHFFFAOYSA-N
XLogP0.31
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1H-pyrazole-3-carboxylic acid
CID 9822
5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 776421
3-propyl-1H-pyrazole-5-carboxylic acid
CID 676464
5-cyclopropyl-1H-pyrazole-3-carboxylic acid
CID 776464
3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2068039
3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
CID 654171
5-Ethyl-4-methyl-1H-pyrazole-3-carboxylic acid
CID 3159638
5-cyclobutyl-1H-pyrazole-3-carboxylic acid
CID 44441302
5-Butyl-1H-pyrazole-3-carboxylic acid
CID 6485181
5-formyl-1H-pyrazole-3-carboxylic acid
CID 17925840
5-(Hydroxymethyl)-1H-pyrazole-3-carboxylic acid
CID 44441311
Pyrazole-3,5-dicarboxylic acid
CID 76559

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-acetyl-1H-pyrazole-5-carboxylic acid (CID 16767346) is 3-acetyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-1H-pyrazole-5-carboxylic acid is CC(=O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-acetyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is HFBWRCZRDIVAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11).
What are the key properties of 3-acetyl-1H-pyrazole-5-carboxylic acid?
3-acetyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 16767346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).