methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate

C25H24BrClF3N3O4S — CID 19852505

IUPACmethyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrClF3N3O4S/c1-24(11-4-12-38-3)14-32(31-20(24)15-5-10-18(19(27)13-15)25(28,29)30)23(36)33(21(34)22(35)37-2)17-8-6-16(26)7-9-17/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyOZENRNFZSLITBP-UHFFFAOYSA-N
MW634.90 g/mol
LogP6.62
Rot. Bonds6

About methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate

methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate (PubChem CID 19852505) has the molecular formula C25H24BrClF3N3O4S and a molecular weight of 634.90 g/mol. Its IUPAC name is methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate
PubChem CID19852505
Molecular FormulaC25H24BrClF3N3O4S
Molecular Weight634.90 g/mol
Exact Mass633.03
IUPAC Namemethyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrClF3N3O4S/c1-24(11-4-12-38-3)14-32(31-20(24)15-5-10-18(19(27)13-15)25(28,29)30)23(36)33(21(34)22(35)37-2)17-8-6-16(26)7-9-17/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyOZENRNFZSLITBP-UHFFFAOYSA-N
XLogP6.62
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate?
The IUPAC name of methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate (CID 19852505) is methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate is COC(=O)C(=O)N(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate?
The InChIKey is OZENRNFZSLITBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClF3N3O4S/c1-24(11-4-12-38-3)14-32(31-20(24)15-5-10-18(19(27)13-15)25(28,29)30)23(36)33(21(34)22(35)37-2)17-8-6-16(26)7-9-17/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate?
methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate has a molecular weight of 634.90 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]anilino)-2-oxoacetate is sourced from PubChem (CID 19852505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).