N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide

C22H22N4O5 — CID 5147290

IUPACN-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCN2C(=O)C2(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O5/c1-15(27)23-18-9-8-16(14-19(18)26(30)31)20(28)24-12-5-13-25(24)21(29)22(10-11-22)17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13H2,1H3,(H,23,27)
InChIKeyAHZWXBJPKRCFJW-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.87
Rot. Bonds5

About N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide

N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide (PubChem CID 5147290) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide
PubChem CID5147290
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCN2C(=O)C2(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O5/c1-15(27)23-18-9-8-16(14-19(18)26(30)31)20(28)24-12-5-13-25(24)21(29)22(10-11-22)17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13H2,1H3,(H,23,27)
InChIKeyAHZWXBJPKRCFJW-UHFFFAOYSA-N
XLogP2.87
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone
CID 3850023
4-acetamido-3-nitro-N,N-diphenylbenzamide
CID 596922
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
CID 113485552
N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide
CID 3822144
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
N-(2-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 2877363
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
CID 3848834
methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate
CID 3722831
4-anilino-3-nitrobenzoic acid
CID 3824366
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 51728439

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide (CID 5147290) is N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCCN2C(=O)C2(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide?
The InChIKey is AHZWXBJPKRCFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-15(27)23-18-9-8-16(14-19(18)26(30)31)20(28)24-12-5-13-25(24)21(29)22(10-11-22)17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13H2,1H3,(H,23,27).
What are the key properties of N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide?
N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide has a molecular weight of 422.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 5147290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).