5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid

C31H32FN5O6S — CID 83273575

About 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid

5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 83273575) has the molecular formula C31H32FN5O6S and a molecular weight of 621.69 g/mol. Its IUPAC name is 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
• PubChem CID: 83273575
• Molecular Formula: C31H32FN5O6S
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.21
• IUPAC Name: 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
• SMILES: CCN1CCN(S(=O)(=O)c2cc(NC(=O)c3ccccc3F)ccc2Oc2c(C)c(C(=O)O)nn2-c2ccc(C)cc2)CC1
• InChI: InChI=1S/C31H32FN5O6S/c1-4-35-15-17-36(18-16-35)44(41,42)27-19-22(33-29(38)24-7-5-6-8-25(24)32)11-14-26(27)43-30-21(3)28(31(39)40)34-37(30)23-12-9-20(2)10-13-23/h5-14,19H,4,15-18H2,1-3H3,(H,33,38)(H,39,40)
• InChIKey: IKUFENPVMWKJOQ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

The IUPAC name of 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 83273575) is 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

The canonical SMILES for 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid is CCN1CCN(S(=O)(=O)c2cc(NC(=O)c3ccccc3F)ccc2Oc2c(C)c(C(=O)O)nn2-c2ccc(C)cc2)CC1.

What is the InChIKey of 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

The InChIKey is IKUFENPVMWKJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O6S/c1-4-35-15-17-36(18-16-35)44(41,42)27-19-22(33-29(38)24-7-5-6-8-25(24)32)11-14-26(27)43-30-21(3)28(31(39)40)34-37(30)23-12-9-20(2)10-13-23/h5-14,19H,4,15-18H2,1-3H3,(H,33,38)(H,39,40).

What are the key properties of 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?

5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 621.69 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 83273575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).