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436088-85-6 molecular structure
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5-amino-1-(butan-2-yl)-1H-pyrazol-3-ol

ChemBase ID: 11337
Molecular Formular: C7H13N3O
Molecular Mass: 155.19762
Monoisotopic Mass: 155.10586205
SMILES and InChIs

SMILES:
n1(c(cc(n1)O)N)C(CC)C
Canonical SMILES:
CC(n1nc(cc1N)O)CC
InChI:
InChI=1S/C7H13N3O/c1-3-5(2)10-6(8)4-7(11)9-10/h4-5H,3,8H2,1-2H3,(H,9,11)
InChIKey:
RXDUGOJOOXUICD-UHFFFAOYSA-N

Cite this record

CBID:11337 http://www.chembase.cn/molecule-11337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-(butan-2-yl)-1H-pyrazol-3-ol
IUPAC Traditional name
5-amino-1-(sec-butyl)pyrazol-3-ol
Synonyms
5-Amino-1-sec-butyl-1H-pyrazol-3-ol
5-amino-1-(sec-butyl)-1H-pyrazol-3-ol
CAS Number
436088-85-6
MDL Number
MFCD02855445
PubChem SID
160974644
PubChem CID
649343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 649343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.538292  H Acceptors
H Donor LogD (pH = 5.5) 1.2475207 
LogD (pH = 7.4) 1.2183594  Log P 1.2482685 
Molar Refractivity 54.9009 cm3 Polarizability 16.178118 Å3
Polar Surface Area 64.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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