4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide

C23H30ClFN6O4S2 — CID 175797493

About 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide

4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide (PubChem CID 175797493) has the molecular formula C23H30ClFN6O4S2 and a molecular weight of 573.12 g/mol. Its IUPAC name is 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide.

Molecular Properties

• Compound Name: 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
• PubChem CID: 175797493
• Molecular Formula: C23H30ClFN6O4S2
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.14
• IUPAC Name: 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
• SMILES: Cc1nn(C)c(N2CCN(c3ccc(Cl)cc3F)CC2)c1C1(S(N)(=O)=O)C=CC(S(=O)(=O)N(C)C)=CC1
• InChI: InChI=1S/C23H30ClFN6O4S2/c1-16-21(23(37(26,34)35)9-7-18(8-10-23)36(32,33)28(2)3)22(29(4)27-16)31-13-11-30(12-14-31)20-6-5-17(24)15-19(20)25/h5-9,15H,10-14H2,1-4H3,(H2,26,34,35)
• InChIKey: CROHSSVIFNJWDJ-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 121.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?

The IUPAC name of 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide (CID 175797493) is 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide.

What is the SMILES notation for 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?

The canonical SMILES for 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide is Cc1nn(C)c(N2CCN(c3ccc(Cl)cc3F)CC2)c1C1(S(N)(=O)=O)C=CC(S(=O)(=O)N(C)C)=CC1.

What is the InChIKey of 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?

The InChIKey is CROHSSVIFNJWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN6O4S2/c1-16-21(23(37(26,34)35)9-7-18(8-10-23)36(32,33)28(2)3)22(29(4)27-16)31-13-11-30(12-14-31)20-6-5-17(24)15-19(20)25/h5-9,15H,10-14H2,1-4H3,(H2,26,34,35).

What are the key properties of 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?

4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide has a molecular weight of 573.12 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide is sourced from PubChem (CID 175797493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).