N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide

C21H22ClN3O2 — CID 2572654

IUPACN-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccc(C)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C21H22ClN3O2/c1-3-4-7-12-25-21(27)16-9-6-5-8-15(16)19(24-25)20(26)23-18-11-10-14(2)13-17(18)22/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,23,26)
InChIKeyOZGJCFSVOGNCBQ-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.80
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide

N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 2572654) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID2572654
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccc(C)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C21H22ClN3O2/c1-3-4-7-12-25-21(27)16-9-6-5-8-15(16)19(24-25)20(26)23-18-11-10-14(2)13-17(18)22/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,23,26)
InChIKeyOZGJCFSVOGNCBQ-UHFFFAOYSA-N
XLogP4.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 8885989
N-(4-bromo-2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7924369
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46535969
N-[2-(difluoromethoxy)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 8502691
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide
CID 16560074
N'-[3-(2,4-dimethylphenyl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 41453316
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55700555

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide (CID 2572654) is N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2ccc(C)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is OZGJCFSVOGNCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-3-4-7-12-25-21(27)16-9-6-5-8-15(16)19(24-25)20(26)23-18-11-10-14(2)13-17(18)22/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,23,26).
What are the key properties of N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 2572654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).