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MFCD04970164 molecular structure
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1-(3-methyl-1H-pyrazol-1-yl)propan-2-amine

ChemBase ID: 35480
Molecular Formular: C7H13N3
Molecular Mass: 139.19822
Monoisotopic Mass: 139.11094743
SMILES and InChIs

SMILES:
n1(nc(cc1)C)CC(N)C
Canonical SMILES:
CC(Cn1ccc(n1)C)N
InChI:
InChI=1S/C7H13N3/c1-6(8)5-10-4-3-7(2)9-10/h3-4,6H,5,8H2,1-2H3
InChIKey:
ISXYLDXKTNOIBN-UHFFFAOYSA-N

Cite this record

CBID:35480 http://www.chembase.cn/molecule-35480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methyl-1H-pyrazol-1-yl)propan-2-amine
IUPAC Traditional name
1-(3-methylpyrazol-1-yl)propan-2-amine
Synonyms
1-(3-Methyl-1H-pyrazol-1-yl)propan-2-amine
MDL Number
MFCD04970164
PubChem SID
160998787
PubChem CID
6485385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038253 external link Add to cart Please log in.
Data Source Data ID
PubChem 6485385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8623657  LogD (pH = 7.4) -2.214674 
Log P 0.15206726  Molar Refractivity 51.9215 cm3
Polarizability 15.865657 Å3 Polar Surface Area 43.84 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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