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

C21H26F3N7O3 — CID 6415702

IUPAC2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C21H26F3N7O3/c22-21(23,24)16-1-2-17(18(15-16)31(33)34)28-9-11-30(12-10-28)20-4-3-19(25-26-20)29-7-5-27(6-8-29)13-14-32/h1-4,15,32H,5-14H2
InChIKeyUMSIMKLJFTZHSM-UHFFFAOYSA-N
MW481.48 g/mol
LogP1.84
Rot. Bonds6

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

2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol (PubChem CID 6415702) has the molecular formula C21H26F3N7O3 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
PubChem CID6415702
Molecular FormulaC21H26F3N7O3
Molecular Weight481.48 g/mol
Exact Mass481.20
IUPAC Name2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C21H26F3N7O3/c22-21(23,24)16-1-2-17(18(15-16)31(33)34)28-9-11-30(12-10-28)20-4-3-19(25-26-20)29-7-5-27(6-8-29)13-14-32/h1-4,15,32H,5-14H2
InChIKeyUMSIMKLJFTZHSM-UHFFFAOYSA-N
XLogP1.84
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 78832653
1-(4-chlorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4239098
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
CID 17385355
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol (CID 6415702) is 2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.
What is the InChIKey of 2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol?
The InChIKey is UMSIMKLJFTZHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O3/c22-21(23,24)16-1-2-17(18(15-16)31(33)34)28-9-11-30(12-10-28)20-4-3-19(25-26-20)29-7-5-27(6-8-29)13-14-32/h1-4,15,32H,5-14H2.
What are the key properties of 2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol?
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol has a molecular weight of 481.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 6415702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).