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

C25H20BrClF3N3OS — CID 19852311

IUPACN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCSN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H20BrClF3N3OS/c1-24(17-6-4-3-5-7-17)15-32(23(34)33(35-2)19-11-9-18(26)10-12-19)31-22(24)16-8-13-20(21(27)14-16)25(28,29)30/h3-14H,15H2,1-2H3
InChIKeyUEGUWPOAQYLLAJ-UHFFFAOYSA-N
MW582.87 g/mol
LogP8.00
Rot. Bonds4

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

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852311) has the molecular formula C25H20BrClF3N3OS and a molecular weight of 582.87 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide
PubChem CID19852311
Molecular FormulaC25H20BrClF3N3OS
Molecular Weight582.87 g/mol
Exact Mass581.02
IUPAC NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCSN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H20BrClF3N3OS/c1-24(17-6-4-3-5-7-17)15-32(23(34)33(35-2)19-11-9-18(26)10-12-19)31-22(24)16-8-13-20(21(27)14-16)25(28,29)30/h3-14H,15H2,1-2H3
InChIKeyUEGUWPOAQYLLAJ-UHFFFAOYSA-N
XLogP8.00
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852311) is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide is CSN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is UEGUWPOAQYLLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClF3N3OS/c1-24(17-6-4-3-5-7-17)15-32(23(34)33(35-2)19-11-9-18(26)10-12-19)31-22(24)16-8-13-20(21(27)14-16)25(28,29)30/h3-14H,15H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 582.87 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-methylsulfanyl-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).