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879896-49-8 molecular structure
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[1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-yl]methanol

ChemBase ID: 92624
Molecular Formular: C9H10N2OS
Molecular Mass: 194.2535
Monoisotopic Mass: 194.05138395
SMILES and InChIs

SMILES:
s1c(ccc1)c1nn(c(c1)CO)C
Canonical SMILES:
OCc1cc(nn1C)c1cccs1
InChI:
InChI=1S/C9H10N2OS/c1-11-7(6-12)5-8(10-11)9-3-2-4-13-9/h2-5,12H,6H2,1H3
InChIKey:
CHKYTDUITSTBNJ-UHFFFAOYSA-N

Cite this record

CBID:92624 http://www.chembase.cn/molecule-92624.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-pyrazol-5-yl]methanol
IUPAC Traditional name
[2-methyl-5-(thiophen-2-yl)pyrazol-3-yl]methanol
Synonyms
(1-methyl-3-thien-2-yl-1H-pyrazol-5-yl)methanol
(1-Methyl-3-thien-2-yl-1H-pyrazol-5-yl)methanol 97%
CAS Number
879896-49-8
MDL Number
MFCD08435885
PubChem SID
162079322
PubChem CID
18525810

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525810 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.416362  H Acceptors
H Donor LogD (pH = 5.5) 1.3639628 
LogD (pH = 7.4) 1.3639807  Log P 1.363981 
Molar Refractivity 63.3089 cm3 Polarizability 20.966085 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
95-97°C expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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