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1150164-34-3 molecular structure
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methyl 1-(6-chloropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate

ChemBase ID: 290725
Molecular Formular: C13H12ClN3O2
Molecular Mass: 277.70628
Monoisotopic Mass: 277.06180432
SMILES and InChIs

SMILES:
O=C(c1c(C2CC2)n(c2nc(Cl)ccc2)nc1)OC
Canonical SMILES:
COC(=O)c1cnn(c1C1CC1)c1cccc(n1)Cl
InChI:
InChI=1S/C13H12ClN3O2/c1-19-13(18)9-7-15-17(12(9)8-5-6-8)11-4-2-3-10(14)16-11/h2-4,7-8H,5-6H2,1H3
InChIKey:
NJRVEUOGPKCDEZ-UHFFFAOYSA-N

Cite this record

CBID:290725 http://www.chembase.cn/molecule-290725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-(6-chloropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate
IUPAC Traditional name
methyl 1-(6-chloropyridin-2-yl)-5-cyclopropylpyrazole-4-carboxylate
Synonyms
Methyl 1-(6-chloropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate
CAS Number
1150164-34-3
PubChem SID
180676256
PubChem CID
46739257

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230045 Please log in.
Data Source Data ID
PubChem 46739257 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8868723  LogD (pH = 7.4) 2.8868787 
Log P 2.886879  Molar Refractivity 72.8108 cm3
Polarizability 26.978937 Å3 Polar Surface Area 57.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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