[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone

C20H18ClN5O3 — CID 39717748

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H18ClN5O3/c21-16-2-1-3-17(13-16)23-8-10-24(11-9-23)20(27)15-4-5-18(19(12-15)26(28)29)25-7-6-22-14-25/h1-7,12-14H,8-11H2
InChIKeyUGWARPFNRLBSHW-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.40
Rot. Bonds4

About [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone (PubChem CID 39717748) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
PubChem CID39717748
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H18ClN5O3/c21-16-2-1-3-17(13-16)23-8-10-24(11-9-23)20(27)15-4-5-18(19(12-15)26(28)29)25-7-6-22-14-25/h1-7,12-14H,8-11H2
InChIKeyUGWARPFNRLBSHW-UHFFFAOYSA-N
XLogP3.40
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.40
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-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918386
(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 90539530
(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46451835
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 118952426
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone (CID 39717748) is [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone is O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The InChIKey is UGWARPFNRLBSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c21-16-2-1-3-17(13-16)23-8-10-24(11-9-23)20(27)15-4-5-18(19(12-15)26(28)29)25-7-6-22-14-25/h1-7,12-14H,8-11H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone has a molecular weight of 411.85 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 39717748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).