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

C26H25F3N4O2 — CID 55394148

IUPAC6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O2/c1-19-18-23(34)24(30-33(19)22-12-6-5-11-21(22)26(27,28)29)25(35)32-16-14-31(15-17-32)13-7-10-20-8-3-2-4-9-20/h2-12,18H,13-17H2,1H3/b10-7+
InChIKeyJXVWBXOTBIZATP-JXMROGBWSA-N
MW482.51 g/mol
LogP4.03
Rot. Bonds5

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

6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 55394148) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID55394148
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O2/c1-19-18-23(34)24(30-33(19)22-12-6-5-11-21(22)26(27,28)29)25(35)32-16-14-31(15-17-32)13-7-10-20-8-3-2-4-9-20/h2-12,18H,13-17H2,1H3/b10-7+
InChIKeyJXVWBXOTBIZATP-JXMROGBWSA-N
XLogP4.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395574
6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60605761
3-(2,6-dimethylmorpholine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 24539861
N-[1-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperidin-4-yl]benzamide
CID 37019588
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 119483274
(2-oxo-2-pyrrolidin-1-ylethyl) 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 8958130
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
6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35611354
N-benzyl-N-cyclopropyl-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38252656
(5-methyl-1,2-oxazol-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1246806

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (CID 55394148) is 6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is JXVWBXOTBIZATP-JXMROGBWSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-19-18-23(34)24(30-33(19)22-12-6-5-11-21(22)26(27,28)29)25(35)32-16-14-31(15-17-32)13-7-10-20-8-3-2-4-9-20/h2-12,18H,13-17H2,1H3/b10-7+.
What are the key properties of 6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 482.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 55394148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).