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MFCD11549549 molecular structure
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2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)acetic acid

ChemBase ID: 280088
Molecular Formular: C11H12N4O3
Molecular Mass: 248.23798
Monoisotopic Mass: 248.09094026
SMILES and InChIs

SMILES:
c12n(ncc1C(=O)NCC(=O)O)c(cc(n2)C)C
Canonical SMILES:
OC(=O)CNC(=O)c1cnn2c1nc(C)cc2C
InChI:
InChI=1S/C11H12N4O3/c1-6-3-7(2)15-10(14-6)8(4-13-15)11(18)12-5-9(16)17/h3-4H,5H2,1-2H3,(H,12,18)(H,16,17)
InChIKey:
NZRNZPXSLUSQGQ-UHFFFAOYSA-N

Cite this record

CBID:280088 http://www.chembase.cn/molecule-280088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)acetic acid
IUPAC Traditional name
({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)acetic acid
Synonyms
2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)acetic acid
MDL Number
MFCD11549549
PubChem SID
180665619
PubChem CID
43170520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87155 external link Add to cart Please log in.
Data Source Data ID
PubChem 43170520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2466748  H Acceptors
H Donor LogD (pH = 5.5) -2.6989355 
LogD (pH = 7.4) -3.901023  Log P -0.46379623 
Molar Refractivity 73.5745 cm3 Polarizability 23.08989 Å3
Polar Surface Area 96.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
244 - 246°C expand Show data source
Hydrophobicity(logP)
0.467 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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