1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one

C18H21N5O4 — CID 133285328

IUPAC1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H21N5O4/c1-3-16(24)22-10-8-21(9-11-22)14-5-4-13(12-15(14)23(26)27)17(25)18-19-6-7-20(18)2/h4-7,12H,3,8-11H2,1-2H3
InChIKeySYLBSNGBYVWCNF-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.62
Rot. Bonds5

About 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one

1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one (PubChem CID 133285328) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
PubChem CID133285328
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H21N5O4/c1-3-16(24)22-10-8-21(9-11-22)14-5-4-13(12-15(14)23(26)27)17(25)18-19-6-7-20(18)2/h4-7,12H,3,8-11H2,1-2H3
InChIKeySYLBSNGBYVWCNF-UHFFFAOYSA-N
XLogP1.62
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 86934630
(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone
CID 133301816
(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133300627
(1-methylimidazol-2-yl)-[3-nitro-4-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]methanone
CID 133275725
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133310911
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301498
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one (CID 133285328) is 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
The InChIKey is SYLBSNGBYVWCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-3-16(24)22-10-8-21(9-11-22)14-5-4-13(12-15(14)23(26)27)17(25)18-19-6-7-20(18)2/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one has a molecular weight of 371.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 133285328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).