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1177281-29-6 molecular structure
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4-(aminomethyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

ChemBase ID: 306583
Molecular Formular: C5H9N3O
Molecular Mass: 127.14446
Monoisotopic Mass: 127.07456192
SMILES and InChIs

SMILES:
N1=C(C(C(=O)N1)CN)C
Canonical SMILES:
NCC1C(=NNC1=O)C
InChI:
InChI=1S/C5H9N3O/c1-3-4(2-6)5(9)8-7-3/h4H,2,6H2,1H3,(H,8,9)
InChIKey:
SLRAMJQVDAKORR-UHFFFAOYSA-N

Cite this record

CBID:306583 http://www.chembase.cn/molecule-306583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(aminomethyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
IUPAC Traditional name
4-(aminomethyl)-5-methyl-2,4-dihydropyrazol-3-one
Synonyms
4-(aminomethyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CAS Number
1177281-29-6
MDL Number
MFCD20502460

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.113909  LogD (pH = 7.4) -2.8273144 
Log P -1.1996006  Molar Refractivity 32.8249 cm3
Polarizability 12.705989 Å3 Polar Surface Area 67.48 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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