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

C21H19ClN4O4 — CID 2852179

IUPAC[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)17-4-2-3-5-18(17)22)21(27)25-12-10-24(11-13-25)15-6-8-16(9-7-15)26(28)29/h2-9H,10-13H2,1H3
InChIKeyFTZRPWBVXTZBNA-UHFFFAOYSA-N
MW426.86 g/mol
LogP4.17
Rot. Bonds4

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

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2852179) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2852179
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)17-4-2-3-5-18(17)22)21(27)25-12-10-24(11-13-25)15-6-8-16(9-7-15)26(28)29/h2-9H,10-13H2,1H3
InChIKeyFTZRPWBVXTZBNA-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

Nucleozin
CID 2863945
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
1-{[3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}indoline
CID 1160933
3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1221269
3-(2-chloro-6-fluorophenyl)-N-(2-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1343287
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
Azepan-1-yl-[3-(2-chloro-phenyl)-5-methyl-isoxazol-4-yl]-methanone
CID 717954
N-benzyl-3-(2,6-dichlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1368511
3-(2-chloro-6-fluorophenyl)-N-cyclohexyl-N,5-dimethyl-4-isoxazolecarboxamide
CID 2813901
4-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde
CID 3555310

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2852179) is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is FTZRPWBVXTZBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)17-4-2-3-5-18(17)22)21(27)25-12-10-24(11-13-25)15-6-8-16(9-7-15)26(28)29/h2-9H,10-13H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-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 [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2852179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).