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869941-96-8 molecular structure
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6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

ChemBase ID: 37983
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
c12c(cnn1cc(cn2)C)C(=O)O
Canonical SMILES:
Cc1cnc2n(c1)ncc2C(=O)O
InChI:
InChI=1S/C8H7N3O2/c1-5-2-9-7-6(8(12)13)3-10-11(7)4-5/h2-4H,1H3,(H,12,13)
InChIKey:
JCNOXGKQXXFWCM-UHFFFAOYSA-N

Cite this record

CBID:37983 http://www.chembase.cn/molecule-37983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
IUPAC Traditional name
6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Synonyms
6-Methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CAS Number
869941-96-8
MDL Number
MFCD05861682
PubChem SID
161001290
PubChem CID
6485410

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6485410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4697495  H Acceptors
H Donor LogD (pH = 5.5) -1.1981744 
LogD (pH = 7.4) -2.5606382  Log P 0.82397693 
Molar Refractivity 56.071 cm3 Polarizability 16.569952 Å3
Polar Surface Area 67.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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