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876316-45-9 molecular structure
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1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl chloride

ChemBase ID: 92558
Molecular Formular: C9H7ClN2OS
Molecular Mass: 226.68268
Monoisotopic Mass: 225.99676153
SMILES and InChIs

SMILES:
s1c(ccc1)c1nn(c(c1)C(=O)Cl)C
Canonical SMILES:
ClC(=O)c1cc(nn1C)c1cccs1
InChI:
InChI=1S/C9H7ClN2OS/c1-12-7(9(10)13)5-6(11-12)8-3-2-4-14-8/h2-5H,1H3
InChIKey:
RWNPHTCQXYXZQA-UHFFFAOYSA-N

Cite this record

CBID:92558 http://www.chembase.cn/molecule-92558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl chloride
IUPAC Traditional name
2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl chloride
Synonyms
1-Methyl-3-thien-2-yl-1H-pyrazole-5-carbonyl chloride 97%
CAS Number
876316-45-9
MDL Number
MFCD08271955
PubChem SID
162079256
PubChem CID
18525808

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 18525808 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3222418  LogD (pH = 7.4) 2.3222432 
Log P 2.3222432  Molar Refractivity 67.6077 cm3
Polarizability 22.296278 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
112.5-114°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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