3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one

C26H24F2N6O2 — CID 37314315

IUPAC3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
SMILESCc1c(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cnn1-c1ccc(=O)[nH]n1
InChIInChI=1S/C26H24F2N6O2/c1-17-22(16-29-34(17)23-10-11-24(35)31-30-23)26(36)33-14-12-32(13-15-33)25(18-2-6-20(27)7-3-18)19-4-8-21(28)9-5-19/h2-11,16,25H,12-15H2,1H3,(H,31,35)
InChIKeyXBMBIXILQWTRQQ-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.09
Rot. Bonds5

About 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one

3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one (PubChem CID 37314315) has the molecular formula C26H24F2N6O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
PubChem CID37314315
Molecular FormulaC26H24F2N6O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
SMILESCc1c(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cnn1-c1ccc(=O)[nH]n1
InChIInChI=1S/C26H24F2N6O2/c1-17-22(16-29-34(17)23-10-11-24(35)31-30-23)26(36)33-14-12-32(13-15-33)25(18-2-6-20(27)7-3-18)19-4-8-21(28)9-5-19/h2-11,16,25H,12-15H2,1H3,(H,31,35)
InChIKeyXBMBIXILQWTRQQ-UHFFFAOYSA-N
XLogP3.09
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 8929352
3-[4-(4-benzylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 24650028
N-[cyclopentyl-(4-fluorophenyl)methyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 60554934
3-[5-methyl-4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyridazin-6-one
CID 167926365
3-[4-[(2S)-2-ethylmorpholine-4-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 39570435
3-[4-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 139012104
N-(5-fluoro-2-methylphenyl)-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 86919857
3-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one;hydrochloride
CID 120736309
N-benzhydryl-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 39677202
3-[4-[(2R)-2,4-dimethylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 97066448
3-[4-[3-(aminomethyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 166363209
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one (CID 37314315) is 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one is Cc1c(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cnn1-c1ccc(=O)[nH]n1.
What is the InChIKey of 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one?
The InChIKey is XBMBIXILQWTRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2/c1-17-22(16-29-34(17)23-10-11-24(35)31-30-23)26(36)33-14-12-32(13-15-33)25(18-2-6-20(27)7-3-18)19-4-8-21(28)9-5-19/h2-11,16,25H,12-15H2,1H3,(H,31,35).
What are the key properties of 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one?
3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one has a molecular weight of 490.51 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 37314315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).