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MFCD09965808 molecular structure
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5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxylic acid

ChemBase ID: 280189
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
c1(nn(c(c1)C1CC1)C)C(=O)O
Canonical SMILES:
OC(=O)c1nn(c(c1)C1CC1)C
InChI:
InChI=1S/C8H10N2O2/c1-10-7(5-2-3-5)4-6(9-10)8(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKey:
FVKZQLNLKVIBIB-UHFFFAOYSA-N

Cite this record

CBID:280189 http://www.chembase.cn/molecule-280189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
5-cyclopropyl-1-methylpyrazole-3-carboxylic acid
Synonyms
5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxylic acid
MDL Number
MFCD09965808
PubChem SID
180665720
PubChem CID
54595350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87279 external link Add to cart Please log in.
Data Source Data ID
PubChem 54595350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1741786  H Acceptors
H Donor LogD (pH = 5.5) -1.2358768 
LogD (pH = 7.4) -2.3824024  Log P 1.0678698 
Molar Refractivity 54.1887 cm3 Polarizability 16.017683 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
196 - 198°C expand Show data source
Hydrophobicity(logP)
0.974 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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