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

C16H17ClN4O4 — CID 20864755

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H17ClN4O4/c1-10-3-4-12(17)9-13(10)19-5-7-20(8-6-19)16(22)14-15(21(23)24)11(2)25-18-14/h3-4,9H,5-8H2,1-2H3
InChIKeyHWJBINJCVFJUPX-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.82
Rot. Bonds3

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

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (PubChem CID 20864755) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
PubChem CID20864755
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H17ClN4O4/c1-10-3-4-12(17)9-13(10)19-5-7-20(8-6-19)16(22)14-15(21(23)24)11(2)25-18-14/h3-4,9H,5-8H2,1-2H3
InChIKeyHWJBINJCVFJUPX-UHFFFAOYSA-N
XLogP2.82
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
CID 162672041
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 9272802
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147424
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone
CID 50929299
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[3-[(4-fluorophenyl)methyl]-1,2-oxazol-5-yl]methanone
CID 42211682
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 167100448
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 53032686
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (CID 20864755) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The InChIKey is HWJBINJCVFJUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-10-3-4-12(17)9-13(10)19-5-7-20(8-6-19)16(22)14-15(21(23)24)11(2)25-18-14/h3-4,9H,5-8H2,1-2H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone has a molecular weight of 364.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 20864755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).