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

C27H22Cl3N3O3 — CID 155560703

IUPACethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C27H22Cl3N3O3/c1-3-36-27(35)19-6-4-17(5-7-19)15-31-26(34)24-16(2)25(18-8-10-20(28)11-9-18)33(32-24)23-13-12-21(29)14-22(23)30/h4-14H,3,15H2,1-2H3,(H,31,34)
InChIKeyHIEHBANIVRAGMU-UHFFFAOYSA-N
MW542.85 g/mol
LogP6.91
Rot. Bonds7

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

ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate (PubChem CID 155560703) has the molecular formula C27H22Cl3N3O3 and a molecular weight of 542.85 g/mol. Its IUPAC name is ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate
PubChem CID155560703
Molecular FormulaC27H22Cl3N3O3
Molecular Weight542.85 g/mol
Exact Mass541.07
IUPAC Nameethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C27H22Cl3N3O3/c1-3-36-27(35)19-6-4-17(5-7-19)15-31-26(34)24-16(2)25(18-8-10-20(28)11-9-18)33(32-24)23-13-12-21(29)14-22(23)30/h4-14H,3,15H2,1-2H3,(H,31,34)
InChIKeyHIEHBANIVRAGMU-UHFFFAOYSA-N
XLogP6.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate (CID 155560703) is ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate?
The InChIKey is HIEHBANIVRAGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3N3O3/c1-3-36-27(35)19-6-4-17(5-7-19)15-31-26(34)24-16(2)25(18-8-10-20(28)11-9-18)33(32-24)23-13-12-21(29)14-22(23)30/h4-14H,3,15H2,1-2H3,(H,31,34).
What are the key properties of ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate?
ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate has a molecular weight of 542.85 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 155560703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).