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MFCD11858136 molecular structure
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2-chloro-4-[4-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidine

ChemBase ID: 280059
Molecular Formular: C8H4ClF3N4
Molecular Mass: 248.5923696
Monoisotopic Mass: 248.00765849
SMILES and InChIs

SMILES:
c1(C(F)(F)F)cn(nc1)c1nc(ncc1)Cl
Canonical SMILES:
Clc1nccc(n1)n1ncc(c1)C(F)(F)F
InChI:
InChI=1S/C8H4ClF3N4/c9-7-13-2-1-6(15-7)16-4-5(3-14-16)8(10,11)12/h1-4H
InChIKey:
QIQQBNWQVVARJI-UHFFFAOYSA-N

Cite this record

CBID:280059 http://www.chembase.cn/molecule-280059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-[4-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidine
IUPAC Traditional name
2-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine
Synonyms
2-chloro-4-[4-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidine
MDL Number
MFCD11858136
PubChem SID
180665590
PubChem CID
39869160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87096 external link Add to cart Please log in.
Data Source Data ID
PubChem 39869160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.516358  LogD (pH = 7.4) 2.5164096 
Log P 2.5164104  Molar Refractivity 52.8698 cm3
Polarizability 18.419548 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.783 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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