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667400-39-7 molecular structure
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4-(2-chlorophenyl)-3-methyl-1H-pyrazole

ChemBase ID: 799534
Molecular Formular: C10H9ClN2
Molecular Mass: 192.64486
Monoisotopic Mass: 192.04542598
SMILES and InChIs

SMILES:
[nH]1nc(c(c1)c1c(cccc1)Cl)C
Canonical SMILES:
Clc1ccccc1c1c[nH]nc1C
InChI:
InChI=1S/C10H9ClN2/c1-7-9(6-12-13-7)8-4-2-3-5-10(8)11/h2-6H,1H3,(H,12,13)
InChIKey:
COMPGPWYKZNXNH-UHFFFAOYSA-N

Cite this record

CBID:799534 http://www.chembase.cn/molecule-799534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-chlorophenyl)-3-methyl-1H-pyrazole
IUPAC Traditional name
4-(2-chlorophenyl)-3-methyl-1H-pyrazole
Synonyms
4-(2-chlorophenyl)-3-methyl-1H-pyrazole
CAS Number
667400-39-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14211 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14211 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.034338  H Acceptors
H Donor LogD (pH = 5.5) 2.6593308 
LogD (pH = 7.4) 2.6600606  Log P 2.66007 
Molar Refractivity 54.2779 cm3 Polarizability 21.728783 Å3
Polar Surface Area 28.68 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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