methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate

C23H22Cl3N3O3S — CID 56952202

IUPACmethyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H22Cl3N3O3S/c1-13-20(22(30)27-18(10-11-33-3)23(31)32-2)28-29(19-9-8-16(25)12-17(19)26)21(13)14-4-6-15(24)7-5-14/h4-9,12,18H,10-11H2,1-3H3,(H,27,30)/t18-/m0/s1
InChIKeyHSROWNZOZMYVHA-SFHVURJKSA-N
MW526.87 g/mol
LogP5.83
Rot. Bonds8

About methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 56952202) has the molecular formula C23H22Cl3N3O3S and a molecular weight of 526.87 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID56952202
Molecular FormulaC23H22Cl3N3O3S
Molecular Weight526.87 g/mol
Exact Mass525.04
IUPAC Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H22Cl3N3O3S/c1-13-20(22(30)27-18(10-11-33-3)23(31)32-2)28-29(19-9-8-16(25)12-17(19)26)21(13)14-4-6-15(24)7-5-14/h4-9,12,18H,10-11H2,1-3H3,(H,27,30)/t18-/m0/s1
InChIKeyHSROWNZOZMYVHA-SFHVURJKSA-N
XLogP5.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate
CID 141268030
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate
CID 141268042
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(3,4-dichlorophenyl)propanoate
CID 141268054
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 141268033
N-(1-amino-4-methyl-1-oxopentan-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25261165
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
N-(2-amino-2-oxo-1-phenylethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25262560
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 23652282

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate (CID 56952202) is methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is HSROWNZOZMYVHA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22Cl3N3O3S/c1-13-20(22(30)27-18(10-11-33-3)23(31)32-2)28-29(19-9-8-16(25)12-17(19)26)21(13)14-4-6-15(24)7-5-14/h4-9,12,18H,10-11H2,1-3H3,(H,27,30)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 526.87 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 56952202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).