N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide

C33H25ClN4O3 — CID 16743283

IUPACN'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide
SMILESO=C(NNC(=O)c1ccccc1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H25ClN4O3/c34-28-18-16-23(17-19-28)30(39)21-26(33(41)36-35-32(40)25-12-6-2-7-13-25)20-27-22-38(29-14-8-3-9-15-29)37-31(27)24-10-4-1-5-11-24/h1-20,22H,21H2,(H,35,40)(H,36,41)/b26-20+
InChIKeyIJIRWZPDIWZTJV-LHLOQNFPSA-N
MW561.04 g/mol
LogP6.31
Rot. Bonds8

About N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide

N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide (PubChem CID 16743283) has the molecular formula C33H25ClN4O3 and a molecular weight of 561.04 g/mol. Its IUPAC name is N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide
PubChem CID16743283
Molecular FormulaC33H25ClN4O3
Molecular Weight561.04 g/mol
Exact Mass560.16
IUPAC NameN'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide
SMILESO=C(NNC(=O)c1ccccc1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H25ClN4O3/c34-28-18-16-23(17-19-28)30(39)21-26(33(41)36-35-32(40)25-12-6-2-7-13-25)20-27-22-38(29-14-8-3-9-15-29)37-31(27)24-10-4-1-5-11-24/h1-20,22H,21H2,(H,35,40)(H,36,41)/b26-20+
InChIKeyIJIRWZPDIWZTJV-LHLOQNFPSA-N
XLogP6.31
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide?
The IUPAC name of N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide (CID 16743283) is N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide?
The canonical SMILES for N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide is O=C(NNC(=O)c1ccccc1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide?
The InChIKey is IJIRWZPDIWZTJV-LHLOQNFPSA-N. The full InChI is InChI=1S/C33H25ClN4O3/c34-28-18-16-23(17-19-28)30(39)21-26(33(41)36-35-32(40)25-12-6-2-7-13-25)20-27-22-38(29-14-8-3-9-15-29)37-31(27)24-10-4-1-5-11-24/h1-20,22H,21H2,(H,35,40)(H,36,41)/b26-20+.
What are the key properties of N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide?
N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide has a molecular weight of 561.04 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide is sourced from PubChem (CID 16743283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).