4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid

C31H33N5O3S — CID 174490055

About 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid

4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid (PubChem CID 174490055) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid
• PubChem CID: 174490055
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid
• SMILES: CC(=NNCC(=S)Nc1ccc(C(=O)O)cc1)c1nn(Cc2ccccc2)c(-c2ccc(C(C)(C)C)cc2)c1O
• InChI: InChI=1S/C31H33N5O3S/c1-20(34-32-18-26(40)33-25-16-12-23(13-17-25)30(38)39)27-29(37)28(22-10-14-24(15-11-22)31(2,3)4)36(35-27)19-21-8-6-5-7-9-21/h5-17,32,37H,18-19H2,1-4H3,(H,33,40)(H,38,39)
• InChIKey: AUGLGMKBVUIQNL-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 111.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid (CID 174490055) is 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid is CC(=NNCC(=S)Nc1ccc(C(=O)O)cc1)c1nn(Cc2ccccc2)c(-c2ccc(C(C)(C)C)cc2)c1O.

What is the InChIKey of 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid?

The InChIKey is AUGLGMKBVUIQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-20(34-32-18-26(40)33-25-16-12-23(13-17-25)30(38)39)27-29(37)28(22-10-14-24(15-11-22)31(2,3)4)36(35-27)19-21-8-6-5-7-9-21/h5-17,32,37H,18-19H2,1-4H3,(H,33,40)(H,38,39).

What are the key properties of 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid?

4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid has a molecular weight of 555.70 g/mol, XLogP of 6.05, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylidene]hydrazinyl]ethanethioyl]amino]benzoic acid is sourced from PubChem (CID 174490055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).