ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate

C28H24BrClF3N3O3 — CID 139656136

IUPACethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate
SMILESCCOC(=O)N(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrClF3N3O3/c1-3-39-26(38)36(21-12-10-20(29)11-13-21)24(37)16-35-17-27(2,19-7-5-4-6-8-19)25(34-35)18-9-14-22(23(30)15-18)28(31,32)33/h4-15H,3,16-17H2,1-2H3
InChIKeyGXSGXUCSNAVDIO-UHFFFAOYSA-N
MW622.87 g/mol
LogP7.29
Rot. Bonds6

About ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate

ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate (PubChem CID 139656136) has the molecular formula C28H24BrClF3N3O3 and a molecular weight of 622.87 g/mol. Its IUPAC name is ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate
PubChem CID139656136
Molecular FormulaC28H24BrClF3N3O3
Molecular Weight622.87 g/mol
Exact Mass621.06
IUPAC Nameethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate
SMILESCCOC(=O)N(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrClF3N3O3/c1-3-39-26(38)36(21-12-10-20(29)11-13-21)24(37)16-35-17-27(2,19-7-5-4-6-8-19)25(34-35)18-9-14-22(23(30)15-18)28(31,32)33/h4-15H,3,16-17H2,1-2H3
InChIKeyGXSGXUCSNAVDIO-UHFFFAOYSA-N
XLogP7.29
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.87
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate?
The IUPAC name of ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate (CID 139656136) is ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate.
What is the SMILES notation for ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate?
The canonical SMILES for ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate is CCOC(=O)N(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate?
The InChIKey is GXSGXUCSNAVDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClF3N3O3/c1-3-39-26(38)36(21-12-10-20(29)11-13-21)24(37)16-35-17-27(2,19-7-5-4-6-8-19)25(34-35)18-9-14-22(23(30)15-18)28(31,32)33/h4-15H,3,16-17H2,1-2H3.
What are the key properties of ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate?
ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate has a molecular weight of 622.87 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]carbamate is sourced from PubChem (CID 139656136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).