3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one

C32H27F3N6O4S — CID 148579770

About 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one

3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one (PubChem CID 148579770) has the molecular formula C32H27F3N6O4S and a molecular weight of 648.67 g/mol. Its IUPAC name is 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one
• PubChem CID: 148579770
• Molecular Formula: C32H27F3N6O4S
• Molecular Weight: 648.67 g/mol
• Exact Mass: 648.18
• IUPAC Name: 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one
• SMILES: [C-]#[N+]C(C)(C)CC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
• InChI: InChI=1S/C32H27F3N6O4S/c1-31(2,36-3)18-30(42)26-17-27(40(4)38-26)25-14-11-22(21-7-6-8-24(15-21)46(5,43)44)16-28(25)41-29(19-37-39-41)20-9-12-23(13-10-20)45-32(33,34)35/h6-17,19H,18H2,1-2,4-5H3
• InChIKey: MYMWZVKAAKIKCN-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 113.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.67
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one?

The IUPAC name of 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one (CID 148579770) is 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one.

What is the SMILES notation for 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one?

The canonical SMILES for 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one is [C-]#[N+]C(C)(C)CC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1.

What is the InChIKey of 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one?

The InChIKey is MYMWZVKAAKIKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O4S/c1-31(2,36-3)18-30(42)26-17-27(40(4)38-26)25-14-11-22(21-7-6-8-24(15-21)46(5,43)44)16-28(25)41-29(19-37-39-41)20-9-12-23(13-10-20)45-32(33,34)35/h6-17,19H,18H2,1-2,4-5H3.

What are the key properties of 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one?

3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one has a molecular weight of 648.67 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one is sourced from PubChem (CID 148579770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).