1,5-dimethyl-1H-pyrazole-3-carboxylic acid

C6H8N2O2 — CID 587757

IUPAC1,5-dimethylpyrazole-3-carboxylic acid
SMILESCC1=CC(=NN1C)C(=O)O
InChIInChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)
InChIKeyPXRXGHUTKHXUGF-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.50
Rot. Bonds1

About 1,5-dimethyl-1H-pyrazole-3-carboxylic acid

1,5-dimethyl-1H-pyrazole-3-carboxylic acid (PubChem CID 587757) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1,5-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-1H-pyrazole-3-carboxylic acid
PubChem CID587757
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name1,5-dimethylpyrazole-3-carboxylic acid
SMILESCC1=CC(=NN1C)C(=O)O
InChIInChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)
InChIKeyPXRXGHUTKHXUGF-UHFFFAOYSA-N
XLogP0.50
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity149

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 720529
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 606540
5-Ethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 671237
1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid
CID 2743794
1,3-Dimethyl-1H-pyrazole-5-carboxylic acid
CID 587721
1-tert-butyl-3-methyl-1H-pyrazole-5-carboxylic acid
CID 2744573
3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 820565
1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
1-methyl-1H-pyrazole-3-carboxylic acid
CID 573176
1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
CID 587797
1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 1229838

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 1,5-dimethyl-1H-pyrazole-3-carboxylic acid (CID 587757) is 1,5-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-1H-pyrazole-3-carboxylic acid is CC1=CC(=NN1C)C(=O)O.
What is the InChIKey of 1,5-dimethyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is PXRXGHUTKHXUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10).
What are the key properties of 1,5-dimethyl-1H-pyrazole-3-carboxylic acid?
1,5-dimethyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 587757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).