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

C27H20Cl5N3O3 — CID 141268042

IUPACmethyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C27H20Cl5N3O3/c1-14-24(26(36)33-22(27(37)38-2)11-16-5-8-18(29)12-20(16)31)34-35(23-10-9-19(30)13-21(23)32)25(14)15-3-6-17(28)7-4-15/h3-10,12-13,22H,11H2,1-2H3,(H,33,36)/t22-/m0/s1
InChIKeyHSKNKLQFVYXLKJ-QFIPXVFZSA-N
MW611.74 g/mol
LogP7.63
Rot. Bonds7

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

methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate (PubChem CID 141268042) has the molecular formula C27H20Cl5N3O3 and a molecular weight of 611.74 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate
PubChem CID141268042
Molecular FormulaC27H20Cl5N3O3
Molecular Weight611.74 g/mol
Exact Mass608.99
IUPAC Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C27H20Cl5N3O3/c1-14-24(26(36)33-22(27(37)38-2)11-16-5-8-18(29)12-20(16)31)34-35(23-10-9-19(30)13-21(23)32)25(14)15-3-6-17(28)7-4-15/h3-10,12-13,22H,11H2,1-2H3,(H,33,36)/t22-/m0/s1
InChIKeyHSKNKLQFVYXLKJ-QFIPXVFZSA-N
XLogP7.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-4-methylsulfanylbutanoate
CID 56952202
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 141268033
methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate
CID 141268030
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
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate (CID 141268042) is methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(Cl)cc1Cl)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]-3-(2,4-dichlorophenyl)propanoate?
The InChIKey is HSKNKLQFVYXLKJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H20Cl5N3O3/c1-14-24(26(36)33-22(27(37)38-2)11-16-5-8-18(29)12-20(16)31)34-35(23-10-9-19(30)13-21(23)32)25(14)15-3-6-17(28)7-4-15/h3-10,12-13,22H,11H2,1-2H3,(H,33,36)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate?
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoate has a molecular weight of 611.74 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-(2,4-dichlorophenyl)propanoate is sourced from PubChem (CID 141268042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).