[(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

C22H23N3O5 — CID 8946878

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O5/c1-3-4-7-13-24-21(26)19-12-6-5-11-18(19)20(23-24)22(27)30-15(2)16-9-8-10-17(14-16)25(28)29/h5-6,8-12,14-15H,3-4,7,13H2,1-2H3/t15-/m0/s1
InChIKeyGBJKUMBNIQBJTE-HNNXBMFYSA-N
MW409.44 g/mol
LogP4.41
Rot. Bonds8

About [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

[(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 8946878) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID8946878
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O5/c1-3-4-7-13-24-21(26)19-12-6-5-11-18(19)20(23-24)22(27)30-15(2)16-9-8-10-17(14-16)25(28)29/h5-6,8-12,14-15H,3-4,7,13H2,1-2H3/t15-/m0/s1
InChIKeyGBJKUMBNIQBJTE-HNNXBMFYSA-N
XLogP4.41
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169536
1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 135990204
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169521
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 135831444
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420062
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46610736
N-[2-(4-nitroanilino)ethyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55408070
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
4-oxo-3-pentyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 55483560
N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 78796231

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 8946878) is [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is GBJKUMBNIQBJTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-4-7-13-24-21(26)19-12-6-5-11-18(19)20(23-24)22(27)30-15(2)16-9-8-10-17(14-16)25(28)29/h5-6,8-12,14-15H,3-4,7,13H2,1-2H3/t15-/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 8946878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).