N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide

C21H21F2N3O3 — CID 8502691

IUPACN-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O3/c1-2-3-8-13-26-20(28)15-10-5-4-9-14(15)18(25-26)19(27)24-16-11-6-7-12-17(16)29-21(22)23/h4-7,9-12,21H,2-3,8,13H2,1H3,(H,24,27)
InChIKeyPGXDXYRDDWVIIN-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.44
Rot. Bonds8

About N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide

N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 8502691) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID8502691
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC NameN-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O3/c1-2-3-8-13-26-20(28)15-10-5-4-9-14(15)18(25-26)19(27)24-16-11-6-7-12-17(16)29-21(22)23/h4-7,9-12,21H,2-3,8,13H2,1H3,(H,24,27)
InChIKeyPGXDXYRDDWVIIN-UHFFFAOYSA-N
XLogP4.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 6915497
3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide
CID 3570049
N-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4963988
N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 2572654
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N-(2-ethoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2591019
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884
4-oxo-3-pentyl-N-[4-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 7957140

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide (CID 8502691) is N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is PGXDXYRDDWVIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-2-3-8-13-26-20(28)15-10-5-4-9-14(15)18(25-26)19(27)24-16-11-6-7-12-17(16)29-21(22)23/h4-7,9-12,21H,2-3,8,13H2,1H3,(H,24,27).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 401.41 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 8502691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).