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1005582-20-6 molecular structure
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2-(4-methyl-1H-pyrazol-1-yl)propanoic acid

ChemBase ID: 34583
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
n1(ncc(c1)C)C(C(=O)O)C
Canonical SMILES:
CC(n1cc(cn1)C)C(=O)O
InChI:
InChI=1S/C7H10N2O2/c1-5-3-8-9(4-5)6(2)7(10)11/h3-4,6H,1-2H3,(H,10,11)
InChIKey:
SZJMPHMZGHRQRZ-UHFFFAOYSA-N

Cite this record

CBID:34583 http://www.chembase.cn/molecule-34583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methyl-1H-pyrazol-1-yl)propanoic acid
IUPAC Traditional name
2-(4-methylpyrazol-1-yl)propanoic acid
Synonyms
2-(4-Methyl-1H-pyrazol-1-yl)propanoic acid
CAS Number
1005582-20-6
MDL Number
MFCD03419650
PubChem SID
160997890
PubChem CID
17024576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17024576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7974799  H Acceptors
H Donor LogD (pH = 5.5) -0.75927573 
LogD (pH = 7.4) -2.309591  Log P 0.8568648 
Molar Refractivity 50.5811 cm3 Polarizability 14.990931 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.439 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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