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

C26H22BrClF3N3OS — CID 139656154

IUPACN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide
SMILESCSCC1(c2ccccc2)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H22BrClF3N3OS/c1-36-16-25(18-5-3-2-4-6-18)15-34(14-23(35)32-20-10-8-19(27)9-11-20)33-24(25)17-7-12-21(22(28)13-17)26(29,30)31/h2-13H,14-16H2,1H3,(H,32,35)
InChIKeyPBHZURZNRWZGND-UHFFFAOYSA-N
MW596.90 g/mol
LogP7.08
Rot. Bonds7

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

N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide (PubChem CID 139656154) has the molecular formula C26H22BrClF3N3OS and a molecular weight of 596.90 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide
PubChem CID139656154
Molecular FormulaC26H22BrClF3N3OS
Molecular Weight596.90 g/mol
Exact Mass595.03
IUPAC NameN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide
SMILESCSCC1(c2ccccc2)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H22BrClF3N3OS/c1-36-16-25(18-5-3-2-4-6-18)15-34(14-23(35)32-20-10-8-19(27)9-11-20)33-24(25)17-7-12-21(22(28)13-17)26(29,30)31/h2-13H,14-16H2,1H3,(H,32,35)
InChIKeyPBHZURZNRWZGND-UHFFFAOYSA-N
XLogP7.08
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide (CID 139656154) is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide is CSCC1(c2ccccc2)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-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide?
The InChIKey is PBHZURZNRWZGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClF3N3OS/c1-36-16-25(18-5-3-2-4-6-18)15-34(14-23(35)32-20-10-8-19(27)9-11-20)33-24(25)17-7-12-21(22(28)13-17)26(29,30)31/h2-13H,14-16H2,1H3,(H,32,35).
What are the key properties of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide?
N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide has a molecular weight of 596.90 g/mol, XLogP of 7.08, 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-(methylsulfanylmethyl)-4-phenyl-3H-pyrazol-2-yl]acetamide is sourced from PubChem (CID 139656154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).