ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate

C20H18Cl3N3O6S2 — CID 118436846

IUPACethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C20H18Cl3N3O6S2/c1-4-32-20(27)17-19(26(33(2,28)29)34(3,30)31)18(12-5-7-13(21)8-6-12)25(24-17)16-10-9-14(22)11-15(16)23/h5-11H,4H2,1-3H3
InChIKeyHHWKKDMXYUPADO-UHFFFAOYSA-N
MW566.87 g/mol
LogP4.40
Rot. Bonds7

About ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate

ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate (PubChem CID 118436846) has the molecular formula C20H18Cl3N3O6S2 and a molecular weight of 566.87 g/mol. Its IUPAC name is ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
PubChem CID118436846
Molecular FormulaC20H18Cl3N3O6S2
Molecular Weight566.87 g/mol
Exact Mass564.97
IUPAC Nameethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C20H18Cl3N3O6S2/c1-4-32-20(27)17-19(26(33(2,28)29)34(3,30)31)18(12-5-7-13(21)8-6-12)25(24-17)16-10-9-14(22)11-15(16)23/h5-11H,4H2,1-3H3
InChIKeyHHWKKDMXYUPADO-UHFFFAOYSA-N
XLogP4.40
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.87
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
ethyl 4-(benzenesulfonyl)-1-(2,4-dichlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 2753876
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate (CID 118436846) is ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
The InChIKey is HHWKKDMXYUPADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O6S2/c1-4-32-20(27)17-19(26(33(2,28)29)34(3,30)31)18(12-5-7-13(21)8-6-12)25(24-17)16-10-9-14(22)11-15(16)23/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate has a molecular weight of 566.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118436846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).