6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

C23H20F3N5O4 — CID 60605761

IUPAC6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3N5O4/c1-15-14-20(32)21(27-30(15)17-7-3-2-6-16(17)23(24,25)26)22(33)29-12-10-28(11-13-29)18-8-4-5-9-19(18)31(34)35/h2-9,14H,10-13H2,1H3
InChIKeyARJBMALVFMHWCS-UHFFFAOYSA-N
MW487.44 g/mol
LogP3.43
Rot. Bonds4

About 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 60605761) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID60605761
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Name6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3N5O4/c1-15-14-20(32)21(27-30(15)17-7-3-2-6-16(17)23(24,25)26)22(33)29-12-10-28(11-13-29)18-8-4-5-9-19(18)31(34)35/h2-9,14H,10-13H2,1H3
InChIKeyARJBMALVFMHWCS-UHFFFAOYSA-N
XLogP3.43
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 53.43
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

methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate
CID 51132446
6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55798724
6-methyl-3-(5-nitro-2,3-dihydroindole-1-carbonyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55452339
3-(2,6-dimethylmorpholine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 24539861
6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55394148
N-[1-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperidin-4-yl]benzamide
CID 37019588
6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride
CID 119543312
6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395574
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 119483274
3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 43071897
3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 154806915
3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-6-methyl-1-(2-nitrophenyl)pyridazin-4-one
CID 55370896

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (CID 60605761) is 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is ARJBMALVFMHWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-15-14-20(32)21(27-30(15)17-7-3-2-6-16(17)23(24,25)26)22(33)29-12-10-28(11-13-29)18-8-4-5-9-19(18)31(34)35/h2-9,14H,10-13H2,1H3.
What are the key properties of 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 487.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 60605761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).