methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate

C41H34Cl6N6O4 — CID 141268030

IUPACmethyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C41H34Cl6N6O4/c1-22-35(50-52(33-17-15-28(44)20-30(33)46)37(22)24-7-11-26(42)12-8-24)39(54)48-19-5-4-6-32(41(56)57-3)49-40(55)36-23(2)38(25-9-13-27(43)14-10-25)53(51-36)34-18-16-29(45)21-31(34)47/h7-18,20-21,32H,4-6,19H2,1-3H3,(H,48,54)(H,49,55)/t32-/m1/s1
InChIKeyMDILWGRJHNWQNS-JGCGQSQUSA-N
MW887.48 g/mol
LogP10.80
Rot. Bonds13

About methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate

methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate (PubChem CID 141268030) has the molecular formula C41H34Cl6N6O4 and a molecular weight of 887.48 g/mol. Its IUPAC name is methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate
PubChem CID141268030
Molecular FormulaC41H34Cl6N6O4
Molecular Weight887.48 g/mol
Exact Mass884.08
IUPAC Namemethyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C41H34Cl6N6O4/c1-22-35(50-52(33-17-15-28(44)20-30(33)46)37(22)24-7-11-26(42)12-8-24)39(54)48-19-5-4-6-32(41(56)57-3)49-40(55)36-23(2)38(25-9-13-27(43)14-10-25)53(51-36)34-18-16-29(45)21-31(34)47/h7-18,20-21,32H,4-6,19H2,1-3H3,(H,48,54)(H,49,55)/t32-/m1/s1
InChIKeyMDILWGRJHNWQNS-JGCGQSQUSA-N
XLogP10.80
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.48
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate with MolForge

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Related Compounds

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-(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
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
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
ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate
CID 24748275
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-methyl-N-(3-triethoxysilylpropyl)pyrazole-3-carboxamide
CID 86567493
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
CID 129010774

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate?
The IUPAC name of methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate (CID 141268030) is methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate?
The canonical SMILES for methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate is COC(=O)[C@@H](CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate?
The InChIKey is MDILWGRJHNWQNS-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H34Cl6N6O4/c1-22-35(50-52(33-17-15-28(44)20-30(33)46)37(22)24-7-11-26(42)12-8-24)39(54)48-19-5-4-6-32(41(56)57-3)49-40(55)36-23(2)38(25-9-13-27(43)14-10-25)53(51-36)34-18-16-29(45)21-31(34)47/h7-18,20-21,32H,4-6,19H2,1-3H3,(H,48,54)(H,49,55)/t32-/m1/s1.
What are the key properties of methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate?
methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate has a molecular weight of 887.48 g/mol, XLogP of 10.80, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate is sourced from PubChem (CID 141268030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).