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300691-07-0 molecular structure
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5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

ChemBase ID: 10804
Molecular Formular: C9H9N3O2
Molecular Mass: 191.18666
Monoisotopic Mass: 191.06947654
SMILES and InChIs

SMILES:
c12n(nc(c1)C(=O)O)c(cc(n2)C)C
Canonical SMILES:
Cc1cc(C)n2c(n1)cc(n2)C(=O)O
InChI:
InChI=1S/C9H9N3O2/c1-5-3-6(2)12-8(10-5)4-7(11-12)9(13)14/h3-4H,1-2H3,(H,13,14)
InChIKey:
NJJMZMNKPOVXQM-UHFFFAOYSA-N

Cite this record

CBID:10804 http://www.chembase.cn/molecule-10804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
IUPAC Traditional name
5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Synonyms
5,7-Dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
2-Carboxy-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CAS Number
300691-07-0
MDL Number
MFCD00461394
PubChem SID
160974111
PubChem CID
709095

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1360972  H Acceptors
H Donor LogD (pH = 5.5) -1.3118715 
LogD (pH = 7.4) -2.4290388  Log P 1.0273373 
Molar Refractivity 60.399 cm3 Polarizability 18.319813 Å3
Polar Surface Area 67.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.398 expand Show data source
Storage Warning
Harmful/Irritant/Hygroscopic/Store under Argon expand Show data source
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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