2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C24H20N4O3 — CID 51061005

IUPAC2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C24H20N4O3/c1-16-7-9-17(10-8-16)23-18(15-28(27-23)19-5-3-2-4-6-19)14-25-26-24(31)21-12-11-20(29)13-22(21)30/h2-15,29-30H,1H3,(H,26,31)/b25-14+
InChIKeyRDEVIFTTYZWBOM-AFUMVMLFSA-N
MW412.45 g/mol
LogP4.02
Rot. Bonds5

About 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 51061005) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID51061005
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C24H20N4O3/c1-16-7-9-17(10-8-16)23-18(15-28(27-23)19-5-3-2-4-6-19)14-25-26-24(31)21-12-11-20(29)13-22(21)30/h2-15,29-30H,1H3,(H,26,31)/b25-14+
InChIKeyRDEVIFTTYZWBOM-AFUMVMLFSA-N
XLogP4.02
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 51061005) is 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(O)cc2O)cc1.
What is the InChIKey of 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is RDEVIFTTYZWBOM-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-16-7-9-17(10-8-16)23-18(15-28(27-23)19-5-3-2-4-6-19)14-25-26-24(31)21-12-11-20(29)13-22(21)30/h2-15,29-30H,1H3,(H,26,31)/b25-14+.
What are the key properties of 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 412.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 51061005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).