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60951-21-5 molecular structure
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3-(1H-pyrazol-4-yl)propan-1-ol

ChemBase ID: 71835
Molecular Formular: C6H10N2O
Molecular Mass: 126.1564
Monoisotopic Mass: 126.07931295
SMILES and InChIs

SMILES:
[nH]1ncc(c1)CCCO
Canonical SMILES:
OCCCc1c[nH]nc1
InChI:
InChI=1S/C6H10N2O/c9-3-1-2-6-4-7-8-5-6/h4-5,9H,1-3H2,(H,7,8)
InChIKey:
LGBRAJDGWUXFBO-UHFFFAOYSA-N

Cite this record

CBID:71835 http://www.chembase.cn/molecule-71835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-pyrazol-4-yl)propan-1-ol
IUPAC Traditional name
3-(1H-pyrazol-4-yl)propan-1-ol
Synonyms
3-(1H-Pyrazol-4-yl)propan-1-ol
3-(1H-pyrazol-4-yl)-1-propanol
CAS Number
60951-21-5
MDL Number
MFCD01823396
PubChem SID
162037196
PubChem CID
3578384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3578384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.473609  H Acceptors
H Donor LogD (pH = 5.5) 0.24313976 
LogD (pH = 7.4) 0.24330777  Log P 0.24330992 
Molar Refractivity 35.9173 cm3 Polarizability 13.212111 Å3
Polar Surface Area 48.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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