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

C20H17ClN6O3 — CID 121058234

IUPAC(5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C20H17ClN6O3/c21-14-4-6-18(27(29)30)15(13-14)20(28)26-11-9-25(10-12-26)19-7-5-17(23-24-19)16-3-1-2-8-22-16/h1-8,13H,9-12H2
InChIKeySIMJRLBGTWUSAZ-UHFFFAOYSA-N
MW424.85 g/mol
LogP3.06
Rot. Bonds4

About (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone

(5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 121058234) has the molecular formula C20H17ClN6O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID121058234
Molecular FormulaC20H17ClN6O3
Molecular Weight424.85 g/mol
Exact Mass424.11
IUPAC Name(5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C20H17ClN6O3/c21-14-4-6-18(27(29)30)15(13-14)20(28)26-11-9-25(10-12-26)19-7-5-17(23-24-19)16-3-1-2-8-22-16/h1-8,13H,9-12H2
InChIKeySIMJRLBGTWUSAZ-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

(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058158
(5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122279281
pyridin-4-yl-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058477
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
(3,4-dimethylphenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058149
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490634
[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121058164
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 121058234) is (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(-c3ccccn3)nn2)CC1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is SIMJRLBGTWUSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3/c21-14-4-6-18(27(29)30)15(13-14)20(28)26-11-9-25(10-12-26)19-7-5-17(23-24-19)16-3-1-2-8-22-16/h1-8,13H,9-12H2.
What are the key properties of (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone?
(5-chloro-2-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 (5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 121058234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).