(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide

C26H21ClN4O2 — CID 16743117

IUPAC(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide
SMILESNNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O2/c27-22-13-11-18(12-14-22)24(32)16-20(26(33)29-28)15-21-17-31(23-9-5-2-6-10-23)30-25(21)19-7-3-1-4-8-19/h1-15,17H,16,28H2,(H,29,33)/b20-15+
InChIKeyBZEKFRWUAJPCJS-HMMYKYKNSA-N
MW456.93 g/mol
LogP4.84
Rot. Bonds7

About (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide

(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide (PubChem CID 16743117) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide.

Molecular Properties

Compound Name(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide
PubChem CID16743117
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC Name(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide
SMILESNNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O2/c27-22-13-11-18(12-14-22)24(32)16-20(26(33)29-28)15-21-17-31(23-9-5-2-6-10-23)30-25(21)19-7-3-1-4-8-19/h1-15,17H,16,28H2,(H,29,33)/b20-15+
InChIKeyBZEKFRWUAJPCJS-HMMYKYKNSA-N
XLogP4.84
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide?
The IUPAC name of (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide (CID 16743117) is (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide.
What is the SMILES notation for (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide?
The canonical SMILES for (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide is NNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide?
The InChIKey is BZEKFRWUAJPCJS-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c27-22-13-11-18(12-14-22)24(32)16-20(26(33)29-28)15-21-17-31(23-9-5-2-6-10-23)30-25(21)19-7-3-1-4-8-19/h1-15,17H,16,28H2,(H,29,33)/b20-15+.
What are the key properties of (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide?
(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide has a molecular weight of 456.93 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide is sourced from PubChem (CID 16743117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).