N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

C26H27N5O3 — CID 26876179

IUPACN'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)c2ccccc2c1=O
InChIInChI=1S/C26H27N5O3/c1-5-13-30-26(34)21-12-7-6-11-20(21)23(29-30)25(33)28-27-24(32)22-15-17(3)31(18(22)4)19-10-8-9-16(2)14-19/h6-12,14-15H,5,13H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyGYJQHEBPXCLOAI-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.60
Rot. Bonds5

About N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (PubChem CID 26876179) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
PubChem CID26876179
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)c2ccccc2c1=O
InChIInChI=1S/C26H27N5O3/c1-5-13-30-26(34)21-12-7-6-11-20(21)23(29-30)25(33)28-27-24(32)22-15-17(3)31(18(22)4)19-10-8-9-16(2)14-19/h6-12,14-15H,5,13H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyGYJQHEBPXCLOAI-UHFFFAOYSA-N
XLogP3.60
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 33222868
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3906073
N'-(2-benzylbenzoyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 55341225
N'-[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 33488877
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
N'-[2-(furan-2-yl)quinoline-4-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 43011099
N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55880429
N'-(1-benzofuran-2-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 8839224
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
4-oxo-N'-[2-(2-oxopyrrolidin-1-yl)acetyl]-3-propylphthalazine-1-carbohydrazide
CID 9327076

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (CID 26876179) is N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is CCCn1nc(C(=O)NNC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)c2ccccc2c1=O.
What is the InChIKey of N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The InChIKey is GYJQHEBPXCLOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-5-13-30-26(34)21-12-7-6-11-20(21)23(29-30)25(33)28-27-24(32)22-15-17(3)31(18(22)4)19-10-8-9-16(2)14-19/h6-12,14-15H,5,13H2,1-4H3,(H,27,32)(H,28,33).
What are the key properties of N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide has a molecular weight of 457.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is sourced from PubChem (CID 26876179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).