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

C20H18ClN7O3 — CID 121065067

IUPAC(2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
InChIInChI=1S/C20H18ClN7O3/c21-17-12-15(28(30)31)3-4-16(17)20(29)27-10-8-26(9-11-27)19-6-5-18(24-25-19)23-14-2-1-7-22-13-14/h1-7,12-13H,8-11H2,(H,23,24)
InChIKeyJQNBFLQQLBPTFD-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.14
Rot. Bonds5

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

(2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 121065067) has the molecular formula C20H18ClN7O3 and a molecular weight of 439.86 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID121065067
Molecular FormulaC20H18ClN7O3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Name(2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1
InChIInChI=1S/C20H18ClN7O3/c21-17-12-15(28(30)31)3-4-16(17)20(29)27-10-8-26(9-11-27)19-6-5-18(24-25-19)23-14-2-1-7-22-13-14/h1-7,12-13H,8-11H2,(H,23,24)
InChIKeyJQNBFLQQLBPTFD-UHFFFAOYSA-N
XLogP3.14
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

(2,4-dichlorophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 42111892
pyridin-4-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347569
[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122347688
(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034170
(2-chloro-4-nitrophenyl)-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 41233115
(3,4-dimethylphenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 42111887
(1-methyltriazol-4-yl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347660
[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122347680
1,3-benzothiazol-2-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347643
[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7178179
(2-methylimidazo[1,2-a]pyridin-3-yl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347645
1-adamantyl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347614

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone (CID 121065067) is (2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is JQNBFLQQLBPTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O3/c21-17-12-15(28(30)31)3-4-16(17)20(29)27-10-8-26(9-11-27)19-6-5-18(24-25-19)23-14-2-1-7-22-13-14/h1-7,12-13H,8-11H2,(H,23,24).
What are the key properties of (2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 439.86 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121065067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).