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

C27H24BrClF3N3O2S — CID 19852290

IUPACN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCOCCSN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C27H24BrClF3N3O2S/c1-26(19-6-4-3-5-7-19)17-34(33-24(26)18-8-13-22(23(29)16-18)27(30,31)32)25(36)35(38-15-14-37-2)21-11-9-20(28)10-12-21/h3-13,16H,14-15,17H2,1-2H3
InChIKeyKMBFNIOSLOLWNX-UHFFFAOYSA-N
MW626.93 g/mol
LogP8.02
Rot. Bonds7

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

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852290) has the molecular formula C27H24BrClF3N3O2S and a molecular weight of 626.93 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
PubChem CID19852290
Molecular FormulaC27H24BrClF3N3O2S
Molecular Weight626.93 g/mol
Exact Mass625.04
IUPAC NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCOCCSN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C27H24BrClF3N3O2S/c1-26(19-6-4-3-5-7-19)17-34(33-24(26)18-8-13-22(23(29)16-18)27(30,31)32)25(36)35(38-15-14-37-2)21-11-9-20(28)10-12-21/h3-13,16H,14-15,17H2,1-2H3
InChIKeyKMBFNIOSLOLWNX-UHFFFAOYSA-N
XLogP8.02
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852290) is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide is COCCSN(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]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is KMBFNIOSLOLWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClF3N3O2S/c1-26(19-6-4-3-5-7-19)17-34(33-24(26)18-8-13-22(23(29)16-18)27(30,31)32)25(36)35(38-15-14-37-2)21-11-9-20(28)10-12-21/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 626.93 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).