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667400-41-1 molecular structure
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4-(3-chlorophenyl)-3-methyl-1H-pyrazole

ChemBase ID: 799535
Molecular Formular: C10H9ClN2
Molecular Mass: 192.64486
Monoisotopic Mass: 192.04542598
SMILES and InChIs

SMILES:
[nH]1nc(c(c1)c1cc(ccc1)Cl)C
Canonical SMILES:
Clc1cccc(c1)c1c[nH]nc1C
InChI:
InChI=1S/C10H9ClN2/c1-7-10(6-12-13-7)8-3-2-4-9(11)5-8/h2-6H,1H3,(H,12,13)
InChIKey:
RCIAVYYXKNBXES-UHFFFAOYSA-N

Cite this record

CBID:799535 http://www.chembase.cn/molecule-799535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-chlorophenyl)-3-methyl-1H-pyrazole
IUPAC Traditional name
4-(3-chlorophenyl)-3-methyl-1H-pyrazole
Synonyms
4-(3-chlorophenyl)-3-methyl-1H-pyrazole
CAS Number
667400-41-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14213 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14213 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.331423  H Acceptors
H Donor LogD (pH = 5.5) 2.65929 
LogD (pH = 7.4) 2.6600602  Log P 2.66007 
Molar Refractivity 54.2779 cm3 Polarizability 21.717796 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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