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62538-18-5 molecular structure
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4-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine

ChemBase ID: 281360
Molecular Formular: C10H10ClN3
Molecular Mass: 207.6595
Monoisotopic Mass: 207.05632502
SMILES and InChIs

SMILES:
c1(c([nH]nc1C)N)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)c1c(N)[nH]nc1C
InChI:
InChI=1S/C10H10ClN3/c1-6-9(10(12)14-13-6)7-3-2-4-8(11)5-7/h2-5H,1H3,(H3,12,13,14)
InChIKey:
HOORSUWNFBFXET-UHFFFAOYSA-N

Cite this record

CBID:281360 http://www.chembase.cn/molecule-281360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine
IUPAC Traditional name
4-(3-chlorophenyl)-5-methyl-2H-pyrazol-3-amine
Synonyms
4-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine
CAS Number
62538-18-5
MDL Number
MFCD09438994
PubChem SID
180666891
PubChem CID
12330558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12330558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.7966175  H Acceptors
H Donor LogD (pH = 5.5) 1.9007034 
LogD (pH = 7.4) 1.920181  Log P 1.9204351 
Molar Refractivity 58.2316 cm3 Polarizability 22.840963 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.715 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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