[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

C21H26N6O3 — CID 121053475

IUPAC[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCC1CCN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1
InChIInChI=1S/C21H26N6O3/c1-16-8-10-24(11-9-16)19-6-7-20(23-22-19)25-12-14-26(15-13-25)21(28)17-2-4-18(5-3-17)27(29)30/h2-7,16H,8-15H2,1H3
InChIKeyOISHWYLBMYRKIJ-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.58
Rot. Bonds4

About [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 121053475) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID121053475
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCC1CCN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1
InChIInChI=1S/C21H26N6O3/c1-16-8-10-24(11-9-16)19-6-7-20(23-22-19)25-12-14-26(15-13-25)21(28)17-2-4-18(5-3-17)27(29)30/h2-7,16H,8-15H2,1H3
InChIKeyOISHWYLBMYRKIJ-UHFFFAOYSA-N
XLogP2.58
TPSA95.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.58
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-tert-butylphenyl)-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053458
(4-methoxyphenyl)-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053460
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122336160
[4-(dimethylamino)phenyl]-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336109
[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7292522
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine
CID 155759066
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 121053925
[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7178179
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336053
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 121053475) is [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is CC1CCN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1.
What is the InChIKey of [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is OISHWYLBMYRKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-16-8-10-24(11-9-16)19-6-7-20(23-22-19)25-12-14-26(15-13-25)21(28)17-2-4-18(5-3-17)27(29)30/h2-7,16H,8-15H2,1H3.
What are the key properties of [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 410.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 121053475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).