methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate

C26H20BrClF3N3O3 — CID 19852313

IUPACmethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate
SMILESCOC(=O)N(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H20BrClF3N3O3/c1-25(17-6-4-3-5-7-17)15-33(23(35)34(24(36)37-2)19-11-9-18(27)10-12-19)32-22(25)16-8-13-20(21(28)14-16)26(29,30)31/h3-14H,15H2,1-2H3
InChIKeyUVEFNPBTEIKLMM-UHFFFAOYSA-N
MW594.82 g/mol
LogP7.49
Rot. Bonds3

About methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate

methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate (PubChem CID 19852313) has the molecular formula C26H20BrClF3N3O3 and a molecular weight of 594.82 g/mol. Its IUPAC name is methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate
PubChem CID19852313
Molecular FormulaC26H20BrClF3N3O3
Molecular Weight594.82 g/mol
Exact Mass593.03
IUPAC Namemethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate
SMILESCOC(=O)N(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H20BrClF3N3O3/c1-25(17-6-4-3-5-7-17)15-33(23(35)34(24(36)37-2)19-11-9-18(27)10-12-19)32-22(25)16-8-13-20(21(28)14-16)26(29,30)31/h3-14H,15H2,1-2H3
InChIKeyUVEFNPBTEIKLMM-UHFFFAOYSA-N
XLogP7.49
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate?
The IUPAC name of methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate (CID 19852313) is methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate.
What is the SMILES notation for methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate?
The canonical SMILES for methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate is COC(=O)N(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate?
The InChIKey is UVEFNPBTEIKLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClF3N3O3/c1-25(17-6-4-3-5-7-17)15-33(23(35)34(24(36)37-2)19-11-9-18(27)10-12-19)32-22(25)16-8-13-20(21(28)14-16)26(29,30)31/h3-14H,15H2,1-2H3.
What are the key properties of methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate?
methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate has a molecular weight of 594.82 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]carbamate is sourced from PubChem (CID 19852313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).