[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

C21H19ClN4O4 — CID 2863945

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
InChIKeyOWXBJAPOSQSWAO-UHFFFAOYSA-N
MW426.86 g/mol
LogP4.17
Rot. Bonds4

About [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 2863945) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID2863945
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
InChIKeyOWXBJAPOSQSWAO-UHFFFAOYSA-N
XLogP4.17
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-methylpiperazinyl ketone
CID 798832
[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 700029
[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 743794
3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1221269
N-benzyl-3-(2,6-dichlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1368511
4-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde
CID 3555310
1-{[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-4-phenylpiperazine
CID 1050462
[4-(2,3-Dimethylphenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 1220334
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2334885
3-(2-chlorophenyl)-N-(2,5-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 985379
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1744826
3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-(4-nitrophenyl)piperazinyl ketone
CID 2852179

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 2863945) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is OWXBJAPOSQSWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 426.86 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 2863945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).