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1140-60-9 molecular structure
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1-(4-chlorophenyl)-3-(methoxymethyl)-1H-pyrazol-5-amine

ChemBase ID: 814587
Molecular Formular: C11H12ClN3O
Molecular Mass: 237.68548
Monoisotopic Mass: 237.0668897
SMILES and InChIs

SMILES:
n1(nc(cc1N)COC)c1ccc(cc1)Cl
Canonical SMILES:
COCc1nn(c(c1)N)c1ccc(cc1)Cl
InChI:
InChI=1S/C11H12ClN3O/c1-16-7-9-6-11(13)15(14-9)10-4-2-8(12)3-5-10/h2-6H,7,13H2,1H3
InChIKey:
SMJYEGFCNXOHRB-UHFFFAOYSA-N

Cite this record

CBID:814587 http://www.chembase.cn/molecule-814587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-3-(methoxymethyl)-1H-pyrazol-5-amine
IUPAC Traditional name
2-(4-chlorophenyl)-5-(methoxymethyl)pyrazol-3-amine
Synonyms
1-(4-chlorophenyl)-3-(methoxymethyl)-1H-pyrazol-5-amine
CAS Number
1140-60-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36781 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36781 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8804184  LogD (pH = 7.4) 1.8807188 
Log P 1.8807226  Molar Refractivity 64.2231 cm3
Polarizability 24.767298 Å3 Polar Surface Area 53.07 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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