3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)

C35H44N6O4 — CID 176544374

About 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)

3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine) (PubChem CID 176544374) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine).

Molecular Properties

• Compound Name: 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)
• PubChem CID: 176544374
• Molecular Formula: C35H44N6O4
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.34
• IUPAC Name: 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)
• SMILES: CC1=NN(c2ccc3c(c2)CCC3)C(=C=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.CCNCC.CCNCC
• InChI: InChI=1S/C27H22N4O4.2C4H11N/c1-16-25(24(15-32)31(30-16)21-12-11-17-5-2-6-18(17)14-21)29-28-23-10-4-9-22(26(23)33)19-7-3-8-20(13-19)27(34)35;2*1-3-5-4-2/h3-4,7-14,28,33H,2,5-6H2,1H3,(H,34,35);2*5H,3-4H2,1-2H3/b29-25-
• InChIKey: KODQFMQFMODGHD-LEJUFYTLSA-N
• XLogP: 5.86
• TPSA: 138.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)?

The IUPAC name of 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine) (CID 176544374) is 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine).

What is the SMILES notation for 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)?

The canonical SMILES for 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine) is CC1=NN(c2ccc3c(c2)CCC3)C(=C=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.CCNCC.CCNCC.

What is the InChIKey of 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)?

The InChIKey is KODQFMQFMODGHD-LEJUFYTLSA-N. The full InChI is InChI=1S/C27H22N4O4.2C4H11N/c1-16-25(24(15-32)31(30-16)21-12-11-17-5-2-6-18(17)14-21)29-28-23-10-4-9-22(26(23)33)19-7-3-8-20(13-19)27(34)35;2*1-3-5-4-2/h3-4,7-14,28,33H,2,5-6H2,1H3,(H,34,35);2*5H,3-4H2,1-2H3/b29-25-;;.

What are the key properties of 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)?

3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine) has a molecular weight of 612.78 g/mol, XLogP of 5.86, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine) is sourced from PubChem (CID 176544374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).