2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid

C24H18N4O3 — CID 6865086

IUPAC2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(N/N=C/c1ccccc1C(=O)O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
InChIInChI=1S/C24H18N4O3/c29-23(28-25-13-16-4-1-2-6-17(16)24(30)31)21-12-20(26-27-21)18-11-10-15-9-8-14-5-3-7-19(18)22(14)15/h1-7,10-13H,8-9H2,(H,26,27)(H,28,29)(H,30,31)/b25-13+
InChIKeyHJNZMYNXBFGWLF-DHRITJCHSA-N
MW410.43 g/mol
LogP3.79
Rot. Bonds5

About 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6865086) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6865086
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(N/N=C/c1ccccc1C(=O)O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
InChIInChI=1S/C24H18N4O3/c29-23(28-25-13-16-4-1-2-6-17(16)24(30)31)21-12-20(26-27-21)18-11-10-15-9-8-14-5-3-7-19(18)22(14)15/h1-7,10-13H,8-9H2,(H,26,27)(H,28,29)(H,30,31)/b25-13+
InChIKeyHJNZMYNXBFGWLF-DHRITJCHSA-N
XLogP3.79
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid (CID 6865086) is 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid is O=C(N/N=C/c1ccccc1C(=O)O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1.
What is the InChIKey of 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is HJNZMYNXBFGWLF-DHRITJCHSA-N. The full InChI is InChI=1S/C24H18N4O3/c29-23(28-25-13-16-4-1-2-6-17(16)24(30)31)21-12-20(26-27-21)18-11-10-15-9-8-14-5-3-7-19(18)22(14)15/h1-7,10-13H,8-9H2,(H,26,27)(H,28,29)(H,30,31)/b25-13+.
What are the key properties of 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 410.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6865086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).