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

C25H28BrClF3N3O2S2 — CID 19852844

IUPACN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCOCCSN(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H28BrClF3N3O2S2/c1-24(11-4-13-36-3)16-32(31-22(24)17-5-10-20(21(27)15-17)25(28,29)30)23(34)33(37-14-12-35-2)19-8-6-18(26)7-9-19/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyAQBAMTLABWPMKC-UHFFFAOYSA-N
MW639.00 g/mol
LogP8.21
Rot. Bonds10

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

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852844) has the molecular formula C25H28BrClF3N3O2S2 and a molecular weight of 639.00 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
PubChem CID19852844
Molecular FormulaC25H28BrClF3N3O2S2
Molecular Weight639.00 g/mol
Exact Mass637.04
IUPAC NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCOCCSN(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H28BrClF3N3O2S2/c1-24(11-4-13-36-3)16-32(31-22(24)17-5-10-20(21(27)15-17)25(28,29)30)23(34)33(37-14-12-35-2)19-8-6-18(26)7-9-19/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyAQBAMTLABWPMKC-UHFFFAOYSA-N
XLogP8.21
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.00
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (CID 19852844) is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-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-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is COCCSN(C(=O)N1CC(C)(CCCSC)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-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The InChIKey is AQBAMTLABWPMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrClF3N3O2S2/c1-24(11-4-13-36-3)16-32(31-22(24)17-5-10-20(21(27)15-17)25(28,29)30)23(34)33(37-14-12-35-2)19-8-6-18(26)7-9-19/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide has a molecular weight of 639.00 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).