N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide

C19H16N6O6 — CID 3691832

IUPACN-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCN2C(=O)c2ccc3nonc3c2)c1
InChIInChI=1S/C19H16N6O6/c1-11(26)20-13-4-6-17(25(29)30)14(10-13)19(28)24-8-2-7-23(24)18(27)12-3-5-15-16(9-12)22-31-21-15/h3-6,9-10H,2,7-8H2,1H3,(H,20,26)
InChIKeyXSLWVROXEBLJLD-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.99
Rot. Bonds4

About N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide

N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide (PubChem CID 3691832) has the molecular formula C19H16N6O6 and a molecular weight of 424.37 g/mol. Its IUPAC name is N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide
PubChem CID3691832
Molecular FormulaC19H16N6O6
Molecular Weight424.37 g/mol
Exact Mass424.11
IUPAC NameN-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCN2C(=O)c2ccc3nonc3c2)c1
InChIInChI=1S/C19H16N6O6/c1-11(26)20-13-4-6-17(25(29)30)14(10-13)19(28)24-8-2-7-23(24)18(27)12-3-5-15-16(9-12)22-31-21-15/h3-6,9-10H,2,7-8H2,1H3,(H,20,26)
InChIKeyXSLWVROXEBLJLD-UHFFFAOYSA-N
XLogP1.99
TPSA151.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-acetamido-2-nitrobenzoyl)-N-(2,6-diethylphenyl)pyrazolidine-1-carboxamide
CID 3704108
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide
CID 5147290
[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62172348
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
2-(5-acetamido-2-nitrophenyl)acetic acid
CID 86172139
(2,5-dimethylmorpholin-4-yl)-(5-hydrazinyl-2-nitrophenyl)methanone
CID 62242699
(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122049615
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-[3-[2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3869493
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide?
The IUPAC name of N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide (CID 3691832) is N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide.
What is the SMILES notation for N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide?
The canonical SMILES for N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide is CC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCN2C(=O)c2ccc3nonc3c2)c1.
What is the InChIKey of N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide?
The InChIKey is XSLWVROXEBLJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O6/c1-11(26)20-13-4-6-17(25(29)30)14(10-13)19(28)24-8-2-7-23(24)18(27)12-3-5-15-16(9-12)22-31-21-15/h3-6,9-10H,2,7-8H2,1H3,(H,20,26).
What are the key properties of N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide?
N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide has a molecular weight of 424.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbonyl]-4-nitrophenyl]acetamide is sourced from PubChem (CID 3691832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).