N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide

C24H29BrClN3O2S2 — CID 19852431

IUPACN-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCOCCSN(C(=O)N1CC(C)(CCCSC)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C24H29BrClN3O2S2/c1-24(13-4-15-32-3)17-28(27-22(24)18-5-9-20(26)10-6-18)23(30)29(33-16-14-31-2)21-11-7-19(25)8-12-21/h5-12H,4,13-17H2,1-3H3
InChIKeyFWMSRNBYWQPXFD-UHFFFAOYSA-N
MW571.01 g/mol
LogP7.19
Rot. Bonds10

About N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide

N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852431) has the molecular formula C24H29BrClN3O2S2 and a molecular weight of 571.01 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
PubChem CID19852431
Molecular FormulaC24H29BrClN3O2S2
Molecular Weight571.01 g/mol
Exact Mass569.06
IUPAC NameN-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCOCCSN(C(=O)N1CC(C)(CCCSC)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C24H29BrClN3O2S2/c1-24(13-4-15-32-3)17-28(27-22(24)18-5-9-20(26)10-6-18)23(30)29(33-16-14-31-2)21-11-7-19(25)8-12-21/h5-12H,4,13-17H2,1-3H3
InChIKeyFWMSRNBYWQPXFD-UHFFFAOYSA-N
XLogP7.19
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.01
LogP ≤ 57.19
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-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (CID 19852431) is N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is COCCSN(C(=O)N1CC(C)(CCCSC)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The InChIKey is FWMSRNBYWQPXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN3O2S2/c1-24(13-4-15-32-3)17-28(27-22(24)18-5-9-20(26)10-6-18)23(30)29(33-16-14-31-2)21-11-7-19(25)8-12-21/h5-12H,4,13-17H2,1-3H3.
What are the key properties of N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide has a molecular weight of 571.01 g/mol, XLogP of 7.19, 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-(4-chlorophenyl)-N-(2-methoxyethylsulfanyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).