imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone

C15H17N5O3 — CID 28947281

IUPACimidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)n1ccnc1
InChIInChI=1S/C15H17N5O3/c1-12-10-17(13-2-4-14(5-3-13)20(22)23)8-9-19(12)15(21)18-7-6-16-11-18/h2-7,11-12H,8-10H2,1H3/t12-/m0/s1
InChIKeyUKSREIPTSUUFCH-LBPRGKRZSA-N
MW315.33 g/mol
LogP1.97
Rot. Bonds2

About imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone

imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 28947281) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Nameimidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID28947281
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Nameimidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)n1ccnc1
InChIInChI=1S/C15H17N5O3/c1-12-10-17(13-2-4-14(5-3-13)20(22)23)8-9-19(12)15(21)18-7-6-16-11-18/h2-7,11-12H,8-10H2,1H3/t12-/m0/s1
InChIKeyUKSREIPTSUUFCH-LBPRGKRZSA-N
XLogP1.97
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.97
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

tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 7083797
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 22134719
(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine
CID 135821947
2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 139389840
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
N-(4-nitrophenyl)imidazole-1-carboxamide
CID 14907723
(2S)-4-(4-nitrophenyl)morpholine-2-carboxamide
CID 94375145
5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile
CID 142606378
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 28947281) is imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone is C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)n1ccnc1.
What is the InChIKey of imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is UKSREIPTSUUFCH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-12-10-17(13-2-4-14(5-3-13)20(22)23)8-9-19(12)15(21)18-7-6-16-11-18/h2-7,11-12H,8-10H2,1H3/t12-/m0/s1.
What are the key properties of imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone?
imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 315.33 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 28947281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).