N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide

C23H19N5O4 — CID 46258676

IUPACN-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
SMILESCc1c(NC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H19N5O4/c1-15-19(7-4-8-21(15)28(31)32)25-22(29)14-27-23(30)18-6-3-2-5-17(18)20(26-27)13-16-9-11-24-12-10-16/h2-12H,13-14H2,1H3,(H,25,29)
InChIKeyVBOOREQIDBPURD-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.24
Rot. Bonds6

About N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide

N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide (PubChem CID 46258676) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
PubChem CID46258676
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
SMILESCc1c(NC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H19N5O4/c1-15-19(7-4-8-21(15)28(31)32)25-22(29)14-27-23(30)18-6-3-2-5-17(18)20(26-27)13-16-9-11-24-12-10-16/h2-12H,13-14H2,1H3,(H,25,29)
InChIKeyVBOOREQIDBPURD-UHFFFAOYSA-N
XLogP3.24
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-propan-2-ylacetamide
CID 6622629
N-(2,4-difluorophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 122175759
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 122175769
N-butyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875787
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2585037
N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437758
3-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 18156568
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26737786
N-(3-ethoxypropyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875840
2-(4-methyl-1-oxophthalazin-2-yl)-N-naphthalen-1-ylacetamide
CID 46518026
N-(2-benzylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208461
N-[4-(furan-2-yl)butan-2-yl]-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 5308577

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide (CID 46258676) is N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide is Cc1c(NC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide?
The InChIKey is VBOOREQIDBPURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-15-19(7-4-8-21(15)28(31)32)25-22(29)14-27-23(30)18-6-3-2-5-17(18)20(26-27)13-16-9-11-24-12-10-16/h2-12H,13-14H2,1H3,(H,25,29).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide?
N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide has a molecular weight of 429.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 46258676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).