3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C34H40BBrF6N6O4S2 — CID 158260354

IUPAC3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2ccc(SCCC(N)=O)c(C(F)(F)F)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NC(=O)CCSc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H14F3N3OS.C10H17BN2O2.C10H9BrF3NOS/c1-20-8-10(7-19-20)9-2-3-12(22-5-4-13(18)21)11(6-9)14(15,16)17;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;11-6-1-2-8(17-4-3-9(15)16)7(5-6)10(12,13)14/h2-3,6-8H,4-5H2,1H3,(H2,18,21);6-7H,1-5H3;1-2,5H,3-4H2,(H2,15,16)
InChIKeyGHULSDPUOPGJNJ-UHFFFAOYSA-N
MW865.57 g/mol
LogP7.23
Rot. Bonds10

About 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158260354) has the molecular formula C34H40BBrF6N6O4S2 and a molecular weight of 865.57 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID158260354
Molecular FormulaC34H40BBrF6N6O4S2
Molecular Weight865.57 g/mol
Exact Mass864.17
IUPAC Name3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2ccc(SCCC(N)=O)c(C(F)(F)F)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NC(=O)CCSc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H14F3N3OS.C10H17BN2O2.C10H9BrF3NOS/c1-20-8-10(7-19-20)9-2-3-12(22-5-4-13(18)21)11(6-9)14(15,16)17;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;11-6-1-2-8(17-4-3-9(15)16)7(5-6)10(12,13)14/h2-3,6-8H,4-5H2,1H3,(H2,18,21);6-7H,1-5H3;1-2,5H,3-4H2,(H2,15,16)
InChIKeyGHULSDPUOPGJNJ-UHFFFAOYSA-N
XLogP7.23
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.57
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158260354) is 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2ccc(SCCC(N)=O)c(C(F)(F)F)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NC(=O)CCSc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is GHULSDPUOPGJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS.C10H17BN2O2.C10H9BrF3NOS/c1-20-8-10(7-19-20)9-2-3-12(22-5-4-13(18)21)11(6-9)14(15,16)17;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;11-6-1-2-8(17-4-3-9(15)16)7(5-6)10(12,13)14/h2-3,6-8H,4-5H2,1H3,(H2,18,21);6-7H,1-5H3;1-2,5H,3-4H2,(H2,15,16).
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 865.57 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylpropanamide;3-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfanylpropanamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158260354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).