(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone

C18H16ClN7O3 — CID 90539530

IUPAC(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIInChI=1S/C18H16ClN7O3/c19-14-2-1-13(11-15(14)26(28)29)18(27)24-9-7-23(8-10-24)16-3-4-17(22-21-16)25-6-5-20-12-25/h1-6,11-12H,7-10H2
InChIKeyBWGLICVFGISRLU-UHFFFAOYSA-N
MW413.83 g/mol
LogP2.19
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 90539530) has the molecular formula C18H16ClN7O3 and a molecular weight of 413.83 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID90539530
Molecular FormulaC18H16ClN7O3
Molecular Weight413.83 g/mol
Exact Mass413.10
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIInChI=1S/C18H16ClN7O3/c19-14-2-1-13(11-15(14)26(28)29)18(27)24-9-7-23(8-10-24)16-3-4-17(22-21-16)25-6-5-20-12-25/h1-6,11-12H,7-10H2
InChIKeyBWGLICVFGISRLU-UHFFFAOYSA-N
XLogP2.19
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90539348
(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058158
(3,4-difluorophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 90539451
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
(4-chloro-3-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626595
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
(2-chloro-3-pyridinyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 90539357
(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287
(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729477
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
(4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 90571420

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 90539530) is (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(-n3ccnc3)nn2)CC1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is BWGLICVFGISRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O3/c19-14-2-1-13(11-15(14)26(28)29)18(27)24-9-7-23(8-10-24)16-3-4-17(22-21-16)25-6-5-20-12-25/h1-6,11-12H,7-10H2.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 413.83 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90539530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).