N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide

C22H22BrClF3N3OS — CID 139656131

IUPACN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide
SMILESCSCCC1(C)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H22BrClF3N3OS/c1-21(9-10-32-2)13-30(12-19(31)28-16-6-4-15(23)5-7-16)29-20(21)14-3-8-17(18(24)11-14)22(25,26)27/h3-8,11H,9-10,12-13H2,1-2H3,(H,28,31)
InChIKeyYPVYIKAYQAFOQJ-UHFFFAOYSA-N
MW548.86 g/mol
LogP6.54
Rot. Bonds7

About N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide

N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide (PubChem CID 139656131) has the molecular formula C22H22BrClF3N3OS and a molecular weight of 548.86 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide
PubChem CID139656131
Molecular FormulaC22H22BrClF3N3OS
Molecular Weight548.86 g/mol
Exact Mass547.03
IUPAC NameN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide
SMILESCSCCC1(C)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H22BrClF3N3OS/c1-21(9-10-32-2)13-30(12-19(31)28-16-6-4-15(23)5-7-16)29-20(21)14-3-8-17(18(24)11-14)22(25,26)27/h3-8,11H,9-10,12-13H2,1-2H3,(H,28,31)
InChIKeyYPVYIKAYQAFOQJ-UHFFFAOYSA-N
XLogP6.54
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-bromo-4-(trifluoromethyl)phenyl]-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide
CID 139656781
N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetamide
CID 139656888
ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate
CID 139656621
N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
CID 19852566
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
CID 19852722
2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 139656555
methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate
CID 19852505
2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139656425
methyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852709
5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
CID 19852377
ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate
CID 19852780
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazole-4-carboxylate
CID 139656453

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide (CID 139656131) is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide is CSCCC1(C)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide?
The InChIKey is YPVYIKAYQAFOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClF3N3OS/c1-21(9-10-32-2)13-30(12-19(31)28-16-6-4-15(23)5-7-16)29-20(21)14-3-8-17(18(24)11-14)22(25,26)27/h3-8,11H,9-10,12-13H2,1-2H3,(H,28,31).
What are the key properties of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide?
N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide has a molecular weight of 548.86 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(2-methylsulfanylethyl)-3H-pyrazol-2-yl]acetamide is sourced from PubChem (CID 139656131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).