N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide

C23H25N5O2 — CID 9351858

IUPACN'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=N\NC(=O)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H25N5O2/c1-16(2)25-22(29)23(30)26-24-13-20-15-28(14-18-7-5-4-6-8-18)27-21(20)19-11-9-17(3)10-12-19/h4-13,15-16H,14H2,1-3H3,(H,25,29)(H,26,30)/b24-13-
InChIKeyZIVRPZDRUUXOER-CFRMEGHHSA-N
MW403.49 g/mol
LogP2.88
Rot. Bonds6

About N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide

N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide (PubChem CID 9351858) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide
PubChem CID9351858
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=N\NC(=O)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H25N5O2/c1-16(2)25-22(29)23(30)26-24-13-20-15-28(14-18-7-5-4-6-8-18)27-21(20)19-11-9-17(3)10-12-19/h4-13,15-16H,14H2,1-3H3,(H,25,29)(H,26,30)/b24-13-
InChIKeyZIVRPZDRUUXOER-CFRMEGHHSA-N
XLogP2.88
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9143206
N-cyclopropyl-N'-[(Z)-[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]oxamide
CID 9352759
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 4504151
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxamide
CID 4504148
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857452
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-methylbenzamide
CID 9175314
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9147632
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 9252435
N-[(Z)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 9231529
N-[(Z)-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 9175450
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 9074309
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide?
The IUPAC name of N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide (CID 9351858) is N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide.
What is the SMILES notation for N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide?
The canonical SMILES for N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide is Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=N\NC(=O)C(=O)NC(C)C)cc1.
What is the InChIKey of N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide?
The InChIKey is ZIVRPZDRUUXOER-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16(2)25-22(29)23(30)26-24-13-20-15-28(14-18-7-5-4-6-8-18)27-21(20)19-11-9-17(3)10-12-19/h4-13,15-16H,14H2,1-3H3,(H,25,29)(H,26,30)/b24-13-.
What are the key properties of N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide?
N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide has a molecular weight of 403.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide is sourced from PubChem (CID 9351858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).