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950858-97-6 molecular structure
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methyl 1-tert-butyl-5-methyl-1H-pyrazole-4-carboxylate

ChemBase ID: 51269
Molecular Formular: C10H16N2O2
Molecular Mass: 196.24624
Monoisotopic Mass: 196.12117776
SMILES and InChIs

SMILES:
c1(c(n(nc1)C(C)(C)C)C)C(=O)OC
Canonical SMILES:
COC(=O)c1cnn(c1C)C(C)(C)C
InChI:
InChI=1S/C10H16N2O2/c1-7-8(9(13)14-5)6-11-12(7)10(2,3)4/h6H,1-5H3
InChIKey:
BQOZXFDKIAJZTP-UHFFFAOYSA-N

Cite this record

CBID:51269 http://www.chembase.cn/molecule-51269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-tert-butyl-5-methyl-1H-pyrazole-4-carboxylate
IUPAC Traditional name
methyl 1-tert-butyl-5-methylpyrazole-4-carboxylate
Synonyms
Methyl 1-(tert-butyl)-5-methyl-1H-pyrazole-4-carboxylate
methyl 1-tert-butyl-5-methyl-1H-pyrazole-4-carboxylate
CAS Number
950858-97-6
MDL Number
MFCD16140308
PubChem SID
162056032
PubChem CID
50853230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50853230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6580777  LogD (pH = 7.4) 1.6581035 
Log P 1.6581038  Molar Refractivity 65.942 cm3
Polarizability 20.630032 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Hydrophobicity(logP)
1.901 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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