N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide

C24H25ClN4O3 — CID 46535969

IUPACN-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C24H25ClN4O3/c1-2-3-6-14-29-24(32)18-9-5-4-8-17(18)22(27-29)23(31)26-16-11-12-20(19(25)15-16)28-13-7-10-21(28)30/h4-5,8-9,11-12,15H,2-3,6-7,10,13-14H2,1H3,(H,26,31)
InChIKeyJEPRJGAZFOCSNB-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.62
Rot. Bonds7

About N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide

N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 46535969) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID46535969
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C24H25ClN4O3/c1-2-3-6-14-29-24(32)18-9-5-4-8-17(18)22(27-29)23(31)26-16-11-12-20(19(25)15-16)28-13-7-10-21(28)30/h4-5,8-9,11-12,15H,2-3,6-7,10,13-14H2,1H3,(H,26,31)
InChIKeyJEPRJGAZFOCSNB-UHFFFAOYSA-N
XLogP4.62
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4963988
4-oxo-N'-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]-3-pentylphthalazine-1-carbohydrazide
CID 32755900
3-hexyl-N-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2482884
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 39729695
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55548029
N-(4-carbamoyl-3-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55611056
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46692737
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]quinoxaline-2-carboxamide
CID 17452256
N-(4-bromo-3-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 3673937

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide (CID 46535969) is N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c2ccccc2c1=O.
What is the InChIKey of N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is JEPRJGAZFOCSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-2-3-6-14-29-24(32)18-9-5-4-8-17(18)22(27-29)23(31)26-16-11-12-20(19(25)15-16)28-13-7-10-21(28)30/h4-5,8-9,11-12,15H,2-3,6-7,10,13-14H2,1H3,(H,26,31).
What are the key properties of N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide?
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 46535969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).