N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine

C23H23F3N6O3 — CID 6410222

IUPACN-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine
SMILESCCOc1ccc(Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nn2)cc1
InChIInChI=1S/C23H23F3N6O3/c1-2-35-18-6-4-17(5-7-18)27-21-9-10-22(29-28-21)31-13-11-30(12-14-31)19-8-3-16(23(24,25)26)15-20(19)32(33)34/h3-10,15H,2,11-14H2,1H3,(H,27,28)
InChIKeyUEKKEXDRLSAKFK-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.87
Rot. Bonds7

About N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine

N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine (PubChem CID 6410222) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine
PubChem CID6410222
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC NameN-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine
SMILESCCOc1ccc(Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nn2)cc1
InChIInChI=1S/C23H23F3N6O3/c1-2-35-18-6-4-17(5-7-18)27-21-9-10-22(29-28-21)31-13-11-30(12-14-31)19-8-3-16(23(24,25)26)15-20(19)32(33)34/h3-10,15H,2,11-14H2,1H3,(H,27,28)
InChIKeyUEKKEXDRLSAKFK-UHFFFAOYSA-N
XLogP4.87
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.87
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

N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
CID 2937137
6-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 68323989
ethane;6-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 144203803
N-(4-ethoxyphenyl)-4-(6-(4-fluorophenyl)pyridazin-3-yl)piperazine-1-carboxamide
CID 25841215
1-(3-(6-(4-Methylpiperazin-1-yl)pyridazin-3-yl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 43992126
1-(4-(6-(4-Methylpiperazin-1-yl)pyridazin-3-yl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 43992983
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127388
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 175426048
N-(4-ethoxyphenyl)-4-(6-phenylpyridazin-3-yl)piperazine-1-carboxamide
CID 25840605
1-(4-Ethoxyphenyl)-3-(3-(6-(4-methylpiperidin-1-yl)pyridazin-3-yl)phenyl)urea
CID 43991571
1-(4-Ethoxyphenyl)-3-{3-[6-(piperidin-1-YL)pyridazin-3-YL]phenyl}urea
CID 43991840
1-(4-Ethoxyphenyl)-3-(3-(6-(4-methylpiperazin-1-yl)pyridazin-3-yl)phenyl)urea
CID 43992111

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine?
The IUPAC name of N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine (CID 6410222) is N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine is CCOc1ccc(Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nn2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine?
The InChIKey is UEKKEXDRLSAKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-2-35-18-6-4-17(5-7-18)27-21-9-10-22(29-28-21)31-13-11-30(12-14-31)19-8-3-16(23(24,25)26)15-20(19)32(33)34/h3-10,15H,2,11-14H2,1H3,(H,27,28).
What are the key properties of N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine?
N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine has a molecular weight of 488.47 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-amine is sourced from PubChem (CID 6410222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).