N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide

C25H29F2N5O3S — CID 53336962

About N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide (PubChem CID 53336962) has the molecular formula C25H29F2N5O3S and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide
• PubChem CID: 53336962
• Molecular Formula: C25H29F2N5O3S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide
• SMILES: CCn1cc(C(=O)NCc2ccc(F)cc2F)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1
• InChI: InChI=1S/C25H29F2N5O3S/c1-4-31-16-21(24(33)28-15-19-8-9-20(26)14-22(19)27)25(29-31)36(34,35)32-12-10-30(11-13-32)23-7-5-6-17(2)18(23)3/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,28,33)
• InChIKey: XEYNGJBRTYNCRA-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide (CID 53336962) is N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)NCc2ccc(F)cc2F)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide?

The InChIKey is XEYNGJBRTYNCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O3S/c1-4-31-16-21(24(33)28-15-19-8-9-20(26)14-22(19)27)25(29-31)36(34,35)32-12-10-30(11-13-32)23-7-5-6-17(2)18(23)3/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,28,33).

What are the key properties of N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide?

N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 53336962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).