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MFCD17167207 molecular structure
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2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate hydrochloride

ChemBase ID: 270096
Molecular Formular: C10H15ClF3N3O2
Molecular Mass: 301.6932096
Monoisotopic Mass: 301.08048908
SMILES and InChIs

SMILES:
n1[nH]c(c(c1)CCCNC(=O)OCC(F)(F)F)C.Cl
Canonical SMILES:
O=C(OCC(F)(F)F)NCCCc1cn[nH]c1C.Cl
InChI:
InChI=1S/C10H14F3N3O2.ClH/c1-7-8(5-15-16-7)3-2-4-14-9(17)18-6-10(11,12)13;/h5H,2-4,6H2,1H3,(H,14,17)(H,15,16);1H
InChIKey:
JWKAIIRHLMLHGN-UHFFFAOYSA-N

Cite this record

CBID:270096 http://www.chembase.cn/molecule-270096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate hydrochloride
IUPAC Traditional name
2,2,2-trifluoroethyl N-[3-(3-methyl-2H-pyrazol-4-yl)propyl]carbamate hydrochloride
Synonyms
2,2,2-trifluoroethyl N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamate hydrochloride
MDL Number
MFCD17167207
PubChem SID
164326006
PubChem CID
50988134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68802 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.536058  H Acceptors
H Donor LogD (pH = 5.5) 1.7288136 
LogD (pH = 7.4) 1.7292154  Log P 1.7292234 
Molar Refractivity 59.242 cm3 Polarizability 21.411303 Å3
Polar Surface Area 67.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
149 - 151°C expand Show data source
Hydrophobicity(logP)
1.199 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

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