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890593-72-3 molecular structure
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4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid

ChemBase ID: 17061
Molecular Formular: C9H14N2O2
Molecular Mass: 182.21966
Monoisotopic Mass: 182.1055277
SMILES and InChIs

SMILES:
n1(c(cc(n1)C)C)CCCC(=O)O
Canonical SMILES:
Cc1cc(nn1CCCC(=O)O)C
InChI:
InChI=1S/C9H14N2O2/c1-7-6-8(2)11(10-7)5-3-4-9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKey:
JNNVIJAPHVWBLT-UHFFFAOYSA-N

Cite this record

CBID:17061 http://www.chembase.cn/molecule-17061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
IUPAC Traditional name
4-(3,5-dimethylpyrazol-1-yl)butanoic acid
Synonyms
4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
4-(3,5-Dimethyl-pyrazol-1-yl)-butyric acid
CAS Number
890593-72-3
MDL Number
MFCD06589817
PubChem SID
160980368
PubChem CID
3159309

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.444927  H Acceptors
H Donor LogD (pH = 5.5) -0.4548113 
LogD (pH = 7.4) -2.1945393  Log P 0.44882184 
Molar Refractivity 60.2416 cm3 Polarizability 18.569857 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)
Partition Coefficient
0.473 expand Show data source
Hydrophobicity(logP)
0.85 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
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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