N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

C26H28N6O3 — CID 55616857

IUPACN'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCc1ccc(-n2ncc(C(=O)NNC(=O)c3nn(C(C)C)c(=O)c4ccccc34)c2C(C)C)cc1
InChIInChI=1S/C26H28N6O3/c1-15(2)23-21(14-27-32(23)18-12-10-17(5)11-13-18)24(33)28-29-25(34)22-19-8-6-7-9-20(19)26(35)31(30-22)16(3)4/h6-16H,1-5H3,(H,28,33)(H,29,34)
InChIKeyMMYQOFZJEXHJST-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.67
Rot. Bonds5

About N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (PubChem CID 55616857) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
PubChem CID55616857
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCc1ccc(-n2ncc(C(=O)NNC(=O)c3nn(C(C)C)c(=O)c4ccccc34)c2C(C)C)cc1
InChIInChI=1S/C26H28N6O3/c1-15(2)23-21(14-27-32(23)18-12-10-17(5)11-13-18)24(33)28-29-25(34)22-19-8-6-7-9-20(19)26(35)31(30-22)16(3)4/h6-16H,1-5H3,(H,28,33)(H,29,34)
InChIKeyMMYQOFZJEXHJST-UHFFFAOYSA-N
XLogP3.67
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (CID 55616857) is N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is Cc1ccc(-n2ncc(C(=O)NNC(=O)c3nn(C(C)C)c(=O)c4ccccc34)c2C(C)C)cc1.
What is the InChIKey of N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The InChIKey is MMYQOFZJEXHJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-15(2)23-21(14-27-32(23)18-12-10-17(5)11-13-18)24(33)28-29-25(34)22-19-8-6-7-9-20(19)26(35)31(30-22)16(3)4/h6-16H,1-5H3,(H,28,33)(H,29,34).
What are the key properties of N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide has a molecular weight of 472.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55616857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).