(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone

C20H20ClN7O3 — CID 121034170

IUPAC(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC3)nn2)n1
InChIInChI=1S/C20H20ClN7O3/c1-13-11-14(2)27(24-13)19-6-5-18(22-23-19)25-7-9-26(10-8-25)20(29)16-4-3-15(28(30)31)12-17(16)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyIKQWQKHEFOXEPE-UHFFFAOYSA-N
MW441.88 g/mol
LogP2.80
Rot. Bonds4

About (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone

(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 121034170) has the molecular formula C20H20ClN7O3 and a molecular weight of 441.88 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID121034170
Molecular FormulaC20H20ClN7O3
Molecular Weight441.88 g/mol
Exact Mass441.13
IUPAC Name(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC3)nn2)n1
InChIInChI=1S/C20H20ClN7O3/c1-13-11-14(2)27(24-13)19-6-5-18(22-23-19)25-7-9-26(10-8-25)20(29)16-4-3-15(28(30)31)12-17(16)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyIKQWQKHEFOXEPE-UHFFFAOYSA-N
XLogP2.80
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.80
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

(2,4-dichlorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034163
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122339190
(2-chloro-4-nitrophenyl)-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 41233115
(2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121065067
(2,4-dichlorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072238
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350245
(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031900
2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide
CID 122305733
(2-chloro-4-fluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]piperazin-1-yl]methanone
CID 133284692
(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626618
4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122339253
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone (CID 121034170) is (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone is Cc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC3)nn2)n1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is IKQWQKHEFOXEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O3/c1-13-11-14(2)27(24-13)19-6-5-18(22-23-19)25-7-9-26(10-8-25)20(29)16-4-3-15(28(30)31)12-17(16)21/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 441.88 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121034170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).