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877402-80-7 molecular structure
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N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ChemBase ID: 803944
Molecular Formular: C9H12F3N3O3
Molecular Mass: 267.2050896
Monoisotopic Mass: 267.08307592
SMILES and InChIs

SMILES:
[nH]1nc(cc1C(=O)NCC(OC)OC)C(F)(F)F
Canonical SMILES:
COC(CNC(=O)c1[nH]nc(c1)C(F)(F)F)OC
InChI:
InChI=1S/C9H12F3N3O3/c1-17-7(18-2)4-13-8(16)5-3-6(15-14-5)9(10,11)12/h3,7H,4H2,1-2H3,(H,13,16)(H,14,15)
InChIKey:
SZSLZTYKXJBXLX-UHFFFAOYSA-N

Cite this record

CBID:803944 http://www.chembase.cn/molecule-803944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
N-(2,2-dimethoxyethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
Synonyms
3-(TRIFLUOROMETHYL)-N-(2,2-DIMETHOXYETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
CAS Number
877402-80-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20704 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20704 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.364749  H Acceptors
H Donor LogD (pH = 5.5) 0.76679486 
LogD (pH = 7.4) 0.72380495  Log P 0.76737314 
Molar Refractivity 56.0243 cm3 Polarizability 20.30807 Å3
Polar Surface Area 76.24 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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