5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one

C15H13ClF3N5O3 — CID 46632262

IUPAC5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1Cl
InChIInChI=1S/C15H13ClF3N5O3/c16-13-12(8-20-21-14(13)25)23-5-3-22(4-6-23)10-2-1-9(15(17,18)19)7-11(10)24(26)27/h1-2,7-8H,3-6H2,(H,21,25)
InChIKeyUURPBSYKFCBLJT-UHFFFAOYSA-N
MW403.75 g/mol
LogP2.68
Rot. Bonds3

About 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 46632262) has the molecular formula C15H13ClF3N5O3 and a molecular weight of 403.75 g/mol. Its IUPAC name is 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID46632262
Molecular FormulaC15H13ClF3N5O3
Molecular Weight403.75 g/mol
Exact Mass403.07
IUPAC Name5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1Cl
InChIInChI=1S/C15H13ClF3N5O3/c16-13-12(8-20-21-14(13)25)23-5-3-22(4-6-23)10-2-1-9(15(17,18)19)7-11(10)24(26)27/h1-2,7-8H,3-6H2,(H,21,25)
InChIKeyUURPBSYKFCBLJT-UHFFFAOYSA-N
XLogP2.68
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 37101752
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
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]acetonitrile
CID 2742058
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 46632262) is 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is UURPBSYKFCBLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O3/c16-13-12(8-20-21-14(13)25)23-5-3-22(4-6-23)10-2-1-9(15(17,18)19)7-11(10)24(26)27/h1-2,7-8H,3-6H2,(H,21,25).
What are the key properties of 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 403.75 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 46632262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).