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3524-29-6 molecular structure
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1-{[4-(propan-2-yl)phenyl]methyl}-1H-pyrazol-5-amine

ChemBase ID: 249398
Molecular Formular: C13H17N3
Molecular Mass: 215.29418
Monoisotopic Mass: 215.14224756
SMILES and InChIs

SMILES:
n1(c(ccn1)N)Cc1ccc(cc1)C(C)C
Canonical SMILES:
CC(c1ccc(cc1)Cn1nccc1N)C
InChI:
InChI=1S/C13H17N3/c1-10(2)12-5-3-11(4-6-12)9-16-13(14)7-8-15-16/h3-8,10H,9,14H2,1-2H3
InChIKey:
YXUMURJAITZODM-UHFFFAOYSA-N

Cite this record

CBID:249398 http://www.chembase.cn/molecule-249398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[4-(propan-2-yl)phenyl]methyl}-1H-pyrazol-5-amine
IUPAC Traditional name
2-[(4-isopropylphenyl)methyl]pyrazol-3-amine
Synonyms
1-(4-isopropylbenzyl)-1H-pyrazol-5-amine
CAS Number
3524-29-6
MDL Number
MFCD06655773
PubChem SID
164305308
PubChem CID
4962346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13294 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6275568  LogD (pH = 7.4) 2.6309102 
Log P 2.6309533  Molar Refractivity 77.7185 cm3
Polarizability 25.08026 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Hydrophobicity(logP)
2.667 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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