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278798-07-5 molecular structure
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tert-butyl 4-(1H-pyrazol-3-yl)piperidine-1-carboxylate

ChemBase ID: 801259
Molecular Formular: C13H21N3O2
Molecular Mass: 251.32474
Monoisotopic Mass: 251.16337693
SMILES and InChIs

SMILES:
C1(CCN(CC1)C(=O)OC(C)(C)C)c1n[nH]cc1
Canonical SMILES:
O=C(N1CCC(CC1)c1cc[nH]n1)OC(C)(C)C
InChI:
InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-10(6-9-16)11-4-7-14-15-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,14,15)
InChIKey:
QZOZGYVJVHYVBZ-UHFFFAOYSA-N

Cite this record

CBID:801259 http://www.chembase.cn/molecule-801259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(1H-pyrazol-3-yl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(1H-pyrazol-3-yl)piperidine-1-carboxylate
Synonyms
1-PIPERIDINECARBOXYLIC ACID, 4-(1H-PYRAZOL-3-YL)-, 1,1-DIMETHYLETHYL ESTER
CAS Number
278798-07-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17605 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17605 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.357473  H Acceptors
H Donor LogD (pH = 5.5) 1.7954797 
LogD (pH = 7.4) 1.7955698  Log P 1.795571 
Molar Refractivity 69.7636 cm3 Polarizability 26.737505 Å3
Polar Surface Area 58.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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