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

C27H24N4O3 — CID 16743118

IUPAC(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide
SMILESCOc1ccc(C(=O)C/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NN)cc1
InChIInChI=1S/C27H24N4O3/c1-34-24-14-12-19(13-15-24)25(32)17-21(27(33)29-28)16-22-18-31(23-10-6-3-7-11-23)30-26(22)20-8-4-2-5-9-20/h2-16,18H,17,28H2,1H3,(H,29,33)/b21-16+
InChIKeyWRPVPXCEDOOMLA-LTGZKZEYSA-N
MW452.51 g/mol
LogP4.19
Rot. Bonds8

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

(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide (PubChem CID 16743118) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide.

Molecular Properties

Compound Name(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide
PubChem CID16743118
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide
SMILESCOc1ccc(C(=O)C/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NN)cc1
InChIInChI=1S/C27H24N4O3/c1-34-24-14-12-19(13-15-24)25(32)17-21(27(33)29-28)16-22-18-31(23-10-6-3-7-11-23)30-26(22)20-8-4-2-5-9-20/h2-16,18H,17,28H2,1H3,(H,29,33)/b21-16+
InChIKeyWRPVPXCEDOOMLA-LTGZKZEYSA-N
XLogP4.19
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920
ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2377231
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2302848
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide
CID 41042761
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 6299761
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide?
The IUPAC name of (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide (CID 16743118) is (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide.
What is the SMILES notation for (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide?
The canonical SMILES for (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide is COc1ccc(C(=O)C/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NN)cc1.
What is the InChIKey of (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide?
The InChIKey is WRPVPXCEDOOMLA-LTGZKZEYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-34-24-14-12-19(13-15-24)25(32)17-21(27(33)29-28)16-22-18-31(23-10-6-3-7-11-23)30-26(22)20-8-4-2-5-9-20/h2-16,18H,17,28H2,1H3,(H,29,33)/b21-16+.
What are the key properties of (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide?
(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide has a molecular weight of 452.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide is sourced from PubChem (CID 16743118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).