4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid

C23H25ClF3N5O5S — CID 46832573

About 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid

4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 46832573) has the molecular formula C23H25ClF3N5O5S and a molecular weight of 576.00 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 46832573
• Molecular Formula: C23H25ClF3N5O5S
• Molecular Weight: 576.00 g/mol
• Exact Mass: 575.12
• IUPAC Name: 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1[nH]n(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(=O)c1Cc1ccccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24ClN5O3S.C2HF3O2/c1-15-18(13-16-5-3-4-6-19(16)22)21(28)27(24-15)20-8-7-17(14-23-20)31(29,30)26-11-9-25(2)10-12-26;3-2(4,5)1(6)7/h3-8,14,24H,9-13H2,1-2H3;(H,6,7)
• InChIKey: HEUSYTPGWHEZQP-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 128.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.00
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid (CID 46832573) is 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid is Cc1[nH]n(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(=O)c1Cc1ccccc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is HEUSYTPGWHEZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S.C2HF3O2/c1-15-18(13-16-5-3-4-6-19(16)22)21(28)27(24-15)20-8-7-17(14-23-20)31(29,30)26-11-9-25(2)10-12-26;3-2(4,5)1(6)7/h3-8,14,24H,9-13H2,1-2H3;(H,6,7).

What are the key properties of 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?

4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 576.00 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46832573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).