[6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate

C21H26N6O5 — CID 67417886

IUPAC[6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate
SMILESCC(C)CCNC(=O)Oc1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)nn1
InChIInChI=1S/C21H26N6O5/c1-15(2)9-10-22-21(29)32-19-8-7-18(23-24-19)25-11-13-26(14-12-25)20(28)16-5-3-4-6-17(16)27(30)31/h3-8,15H,9-14H2,1-2H3,(H,22,29)
InChIKeyZANREWXFZBRUCR-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.48
Rot. Bonds7

About [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate

[6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate (PubChem CID 67417886) has the molecular formula C21H26N6O5 and a molecular weight of 442.48 g/mol. Its IUPAC name is [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Name[6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate
PubChem CID67417886
Molecular FormulaC21H26N6O5
Molecular Weight442.48 g/mol
Exact Mass442.20
IUPAC Name[6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate
SMILESCC(C)CCNC(=O)Oc1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)nn1
InChIInChI=1S/C21H26N6O5/c1-15(2)9-10-22-21(29)32-19-8-7-18(23-24-19)25-11-13-26(14-12-25)20(28)16-5-3-4-6-17(16)27(30)31/h3-8,15H,9-14H2,1-2H3,(H,22,29)
InChIKeyZANREWXFZBRUCR-UHFFFAOYSA-N
XLogP2.48
TPSA130.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.48
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

[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 121034121
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(4-cyclopropylbutyl)carbamate
CID 67418376
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-methoxy-3,3-dimethylbutyl)carbamate
CID 67418836
[6-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(2-cyclopropylethyl)carbamate
CID 67422287
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(3-chloro-4-methylphenyl)carbamate
CID 67420230
(2-bromophenyl)-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883324
N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide
CID 91604841
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-fluoro-5-methylphenyl)carbamate
CID 67418605
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 46267925
[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 122345301
(2-bromophenyl)-[4-(6-ethoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883472

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate?
The IUPAC name of [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate (CID 67417886) is [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate.
What is the SMILES notation for [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate?
The canonical SMILES for [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate is CC(C)CCNC(=O)Oc1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)nn1.
What is the InChIKey of [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate?
The InChIKey is ZANREWXFZBRUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5/c1-15(2)9-10-22-21(29)32-19-8-7-18(23-24-19)25-11-13-26(14-12-25)20(28)16-5-3-4-6-17(16)27(30)31/h3-8,15H,9-14H2,1-2H3,(H,22,29).
What are the key properties of [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate?
[6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate has a molecular weight of 442.48 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate is sourced from PubChem (CID 67417886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).