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MFCD01164018 molecular structure
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ethyl 1-benzyl-5-{[(3,4-dichlorophenyl)carbamoyl]amino}-1H-pyrazole-4-carboxylate

ChemBase ID: 240022
Molecular Formular: C20H18Cl2N4O3
Molecular Mass: 433.28792
Monoisotopic Mass: 432.07559582
SMILES and InChIs

SMILES:
c1(c(cnn1Cc1ccccc1)C(=O)OCC)NC(=O)Nc1cc(c(cc1)Cl)Cl
Canonical SMILES:
CCOC(=O)c1cnn(c1NC(=O)Nc1ccc(c(c1)Cl)Cl)Cc1ccccc1
InChI:
InChI=1S/C20H18Cl2N4O3/c1-2-29-19(27)15-11-23-26(12-13-6-4-3-5-7-13)18(15)25-20(28)24-14-8-9-16(21)17(22)10-14/h3-11H,2,12H2,1H3,(H2,24,25,28)
InChIKey:
SCRJTXOZZNNOOC-UHFFFAOYSA-N

Cite this record

CBID:240022 http://www.chembase.cn/molecule-240022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-benzyl-5-{[(3,4-dichlorophenyl)carbamoyl]amino}-1H-pyrazole-4-carboxylate
IUPAC Traditional name
ethyl 1-benzyl-5-{[(3,4-dichlorophenyl)carbamoyl]amino}pyrazole-4-carboxylate
Synonyms
ethyl 1-benzyl-5-{[(3,4-dichlorophenyl)carbamoyl]amino}-1H-pyrazole-4-carboxylate
MDL Number
MFCD01164018
PubChem SID
164295932
PubChem CID
24159062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-111001 external link Add to cart Please log in.
Data Source Data ID
PubChem 24159062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.08261  H Acceptors
H Donor LogD (pH = 5.5) 5.5786476 
LogD (pH = 7.4) 5.578568  Log P 5.578654 
Molar Refractivity 125.2056 cm3 Polarizability 42.362682 Å3
Polar Surface Area 85.25 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
5.673 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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