ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate

C29H24Cl2F3N3O3 — CID 59581377

IUPACethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2F3N3O3/c1-3-40-25(38)16-22-26(28(39)35-17(2)18-8-12-20(13-9-18)29(32,33)34)36-37(24-7-5-4-6-23(24)31)27(22)19-10-14-21(30)15-11-19/h4-15,17H,3,16H2,1-2H3,(H,35,39)/t17-/m1/s1
InChIKeyCRJRYGISOCUPIS-QGZVFWFLSA-N
MW590.43 g/mol
LogP7.46
Rot. Bonds8

About ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate

ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate (PubChem CID 59581377) has the molecular formula C29H24Cl2F3N3O3 and a molecular weight of 590.43 g/mol. Its IUPAC name is ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate
PubChem CID59581377
Molecular FormulaC29H24Cl2F3N3O3
Molecular Weight590.43 g/mol
Exact Mass589.11
IUPAC Nameethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl2F3N3O3/c1-3-40-25(38)16-22-26(28(39)35-17(2)18-8-12-20(13-9-18)29(32,33)34)36-37(24-7-5-4-6-23(24)31)27(22)19-10-14-21(30)15-11-19/h4-15,17H,3,16H2,1-2H3,(H,35,39)/t17-/m1/s1
InChIKeyCRJRYGISOCUPIS-QGZVFWFLSA-N
XLogP7.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.43
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetate
CID 66773063
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-hydroxy-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide;2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]oxyacetic acid;methane
CID 158278630
acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane
CID 143816722
ethyl 4-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[methyl-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]-4-oxobutanoate
CID 59581397
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
CID 66772344
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2,2-difluoropropyl)-4-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 42637819
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 171928017
5-(4-chlorocyclohexa-1,5-dien-1-yl)-1-(2-chlorophenyl)-4-(2-oxoethyl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
CID 89175021
N-[1-(4-bromophenyl)ethyl]-5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2-methylphenyl)pyrazole-3-carboxamide
CID 143698332
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[(4-fluorophenyl)methylcarbamoyl]pyrazol-4-yl]acetic acid
CID 69228973

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate (CID 59581377) is ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate is CCOC(=O)Cc1c(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate?
The InChIKey is CRJRYGISOCUPIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H24Cl2F3N3O3/c1-3-40-25(38)16-22-26(28(39)35-17(2)18-8-12-20(13-9-18)29(32,33)34)36-37(24-7-5-4-6-23(24)31)27(22)19-10-14-21(30)15-11-19/h4-15,17H,3,16H2,1-2H3,(H,35,39)/t17-/m1/s1.
What are the key properties of ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate?
ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate has a molecular weight of 590.43 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 59581377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).