bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

C61H54F6N10O5S2 — CID 139199321

About bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (PubChem CID 139199321) has the molecular formula C61H54F6N10O5S2 and a molecular weight of 1185.29 g/mol. Its IUPAC name is bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

Molecular Properties

• Compound Name: bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
• PubChem CID: 139199321
• Molecular Formula: C61H54F6N10O5S2
• Molecular Weight: 1185.29 g/mol
• Exact Mass: 1184.36
• IUPAC Name: bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
• SMILES: C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CC(C)=O.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/2C17H14F3N3O2S.2C12H10N2.C3H6O/c2*1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3(2)4/h2*2-10H,1H3,(H2,21,24,25);2*1-10H;1-2H3/b;;2*2-1+
• InChIKey: UQTSOUVTWKKRIU-VNKKNNBQSA-N
• XLogP: 12.92
• TPSA: 224.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.29
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?

The IUPAC name of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (CID 139199321) is bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

What is the SMILES notation for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?

The canonical SMILES for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CC(C)=O.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.

What is the InChIKey of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?

The InChIKey is UQTSOUVTWKKRIU-VNKKNNBQSA-N. The full InChI is InChI=1S/2C17H14F3N3O2S.2C12H10N2.C3H6O/c2*1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3(2)4/h2*2-10H,1H3,(H2,21,24,25);2*1-10H;1-2H3/b;;2*2-1+;.

What are the key properties of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?

bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) has a molecular weight of 1185.29 g/mol, XLogP of 12.92, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is sourced from PubChem (CID 139199321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).