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

C29H26Cl3N3O4 — CID 53356799

IUPACethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C29H26Cl3N3O4/c1-5-38-28(37)29(3,4)39-22-8-6-7-21(16-22)33-27(36)25-17(2)26(18-9-11-19(30)12-10-18)35(34-25)24-14-13-20(31)15-23(24)32/h6-16H,5H2,1-4H3,(H,33,36)
InChIKeyRHTSHAPSXDVMKC-UHFFFAOYSA-N
MW586.90 g/mol
LogP7.78
Rot. Bonds8

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

ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate (PubChem CID 53356799) has the molecular formula C29H26Cl3N3O4 and a molecular weight of 586.90 g/mol. Its IUPAC name is ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate
PubChem CID53356799
Molecular FormulaC29H26Cl3N3O4
Molecular Weight586.90 g/mol
Exact Mass585.10
IUPAC Nameethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C29H26Cl3N3O4/c1-5-38-28(37)29(3,4)39-22-8-6-7-21(16-22)33-27(36)25-17(2)26(18-9-11-19(30)12-10-18)35(34-25)24-14-13-20(31)15-23(24)32/h6-16H,5H2,1-4H3,(H,33,36)
InChIKeyRHTSHAPSXDVMKC-UHFFFAOYSA-N
XLogP7.78
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 11613200
Ethyl 2-[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate
CID 70683449
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxyphenyl)-4-methylpyrazole-3-carboxamide
CID 70693933
Ethyl 2-[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-[2-(1-methyltetrazol-5-yl)propan-2-ylcarbamoyl]pyrazol-5-yl]phenoxy]acetate
CID 56672011
N-cyclohexyl 1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 11720912
1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide
CID 16041178
N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide
CID 16041179
1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-5-[4-(3-fluoropropoxy)phenyl]-4-methylpyrazole-3-carboxamide
CID 16041351
1-(2,4-dichlorophenyl)-N-(3-hydroxycyclohexyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide
CID 16041531
N-cyclohexyl-1-(2,4-dichlorophenyl)-5-[4-(3-fluoropropoxy)phenyl]-4-methylpyrazole-3-carboxamide
CID 16041889
(2-Carbamoylcyclohexyl) 1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate
CID 69114224
1-(2,4-Dichlorophenyl)-5-[4-(3-fluoropropoxy)phenyl]-4-methylpyrazole-3-carboxamide
CID 69114390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate (CID 53356799) is ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1.
What is the InChIKey of ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate?
The InChIKey is RHTSHAPSXDVMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl3N3O4/c1-5-38-28(37)29(3,4)39-22-8-6-7-21(16-22)33-27(36)25-17(2)26(18-9-11-19(30)12-10-18)35(34-25)24-14-13-20(31)15-23(24)32/h6-16H,5H2,1-4H3,(H,33,36).
What are the key properties of ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate?
ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate has a molecular weight of 586.90 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 53356799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).