5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

C34H20Cl4F12N10O6S2 — CID 11607745

About 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 11607745) has the molecular formula C34H20Cl4F12N10O6S2 and a molecular weight of 1098.52 g/mol. Its IUPAC name is 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
• PubChem CID: 11607745
• Molecular Formula: C34H20Cl4F12N10O6S2
• Molecular Weight: 1098.52 g/mol
• Exact Mass: 1095.96
• IUPAC Name: 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
• SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N2CCN(C(=O)C(=O)N3CCN(c4c(S(=O)(=O)C(F)(F)F)c(C#N)nn4-c4c(Cl)cc(C(F)(F)F)cc4Cl)CC3)CC2)c1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C34H20Cl4F12N10O6S2/c35-17-9-15(31(39,40)41)10-18(36)23(17)59-27(25(21(13-51)53-59)67(63,64)33(45,46)47)55-1-5-57(6-2-55)29(61)30(62)58-7-3-56(4-8-58)28-26(68(65,66)34(48,49)50)22(14-52)54-60(28)24-19(37)11-16(12-20(24)38)32(42,43)44/h9-12H,1-8H2
• InChIKey: LOAUCRNCULCXGK-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 198.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.52
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

The IUPAC name of 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 11607745) is 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

What is the SMILES notation for 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

The canonical SMILES for 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N2CCN(C(=O)C(=O)N3CCN(c4c(S(=O)(=O)C(F)(F)F)c(C#N)nn4-c4c(Cl)cc(C(F)(F)F)cc4Cl)CC3)CC2)c1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

The InChIKey is LOAUCRNCULCXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20Cl4F12N10O6S2/c35-17-9-15(31(39,40)41)10-18(36)23(17)59-27(25(21(13-51)53-59)67(63,64)33(45,46)47)55-1-5-57(6-2-55)29(61)30(62)58-7-3-56(4-8-58)28-26(68(65,66)34(48,49)50)22(14-52)54-60(28)24-19(37)11-16(12-20(24)38)32(42,43)44/h9-12H,1-8H2.

What are the key properties of 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 1098.52 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoacetyl]piperazin-1-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 11607745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).