(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone

C20H17ClN6O3 — CID 121058158

IUPAC(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C20H17ClN6O3/c21-15-5-4-14(13-18(15)27(29)30)20(28)26-11-9-25(10-12-26)19-7-6-17(23-24-19)16-3-1-2-8-22-16/h1-8,13H,9-12H2
InChIKeyHGEGANBLYUJRDO-UHFFFAOYSA-N
MW424.85 g/mol
LogP3.06
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 121058158) has the molecular formula C20H17ClN6O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID121058158
Molecular FormulaC20H17ClN6O3
Molecular Weight424.85 g/mol
Exact Mass424.11
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C20H17ClN6O3/c21-15-5-4-14(13-18(15)27(29)30)20(28)26-11-9-25(10-12-26)19-7-6-17(23-24-19)16-3-1-2-8-22-16/h1-8,13H,9-12H2
InChIKeyHGEGANBLYUJRDO-UHFFFAOYSA-N
XLogP3.06
TPSA105.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 53.06
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

(5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058234
(3,4-dimethylphenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058149
(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 90539530
(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
pyridin-4-yl-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058477
[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121058164
5-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 121058483
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 41233117
(4-chloro-3-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626595

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 121058158) is (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is HGEGANBLYUJRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3/c21-15-5-4-14(13-18(15)27(29)30)20(28)26-11-9-25(10-12-26)19-7-6-17(23-24-19)16-3-1-2-8-22-16/h1-8,13H,9-12H2.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 424.85 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 121058158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).