1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone

C46H34N12O2 — CID 139236291

IUPAC1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1-c1nnc(-c2cn(-c3ccccc3)nc2C(C)=O)c2c(C)n(-c3ccc(-c4nnc(C)c5nn(-c6ccccc6)cc45)cc3)nc12
InChIInChI=1S/C46H34N12O2/c1-27-40-36(24-55(51-40)32-14-8-5-9-15-32)43(48-47-27)31-20-22-35(23-21-31)58-28(2)39-44(37-25-56(52-41(37)29(3)59)33-16-10-6-11-17-33)49-50-45(46(39)54-58)38-26-57(53-42(38)30(4)60)34-18-12-7-13-19-34/h5-26H,1-4H3
InChIKeyBVEURJJIZXGBML-UHFFFAOYSA-N
MW786.86 g/mol
LogP8.34
Rot. Bonds9

About 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone

1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 139236291) has the molecular formula C46H34N12O2 and a molecular weight of 786.86 g/mol. Its IUPAC name is 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID139236291
Molecular FormulaC46H34N12O2
Molecular Weight786.86 g/mol
Exact Mass786.29
IUPAC Name1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1-c1nnc(-c2cn(-c3ccccc3)nc2C(C)=O)c2c(C)n(-c3ccc(-c4nnc(C)c5nn(-c6ccccc6)cc45)cc3)nc12
InChIInChI=1S/C46H34N12O2/c1-27-40-36(24-55(51-40)32-14-8-5-9-15-32)43(48-47-27)31-20-22-35(23-21-31)58-28(2)39-44(37-25-56(52-41(37)29(3)59)33-16-10-6-11-17-33)49-50-45(46(39)54-58)38-26-57(53-42(38)30(4)60)34-18-12-7-13-19-34/h5-26H,1-4H3
InChIKeyBVEURJJIZXGBML-UHFFFAOYSA-N
XLogP8.34
TPSA156.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.86
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone with MolForge

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Related Compounds

3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
CID 50905811
1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 16680427
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012
4,7-dimethyl-2-phenylindazole
CID 175730275
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
3,4-dimethyl-2-(4-methylphenyl)-7-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyridazine
CID 1234288
2-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-3-methyl-5,6-diphenylimidazo[2,1-b][1,3]thiazole
CID 102291064
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
1-(3-acetyl-1-phenylpyrazol-4-yl)propan-1-one
CID 71418103
N'-(1,3-diphenylpyrazole-4-carbonyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbohydrazide
CID 55381258
ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate
CID 12886956

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone (CID 139236291) is 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)cc1-c1nnc(-c2cn(-c3ccccc3)nc2C(C)=O)c2c(C)n(-c3ccc(-c4nnc(C)c5nn(-c6ccccc6)cc45)cc3)nc12.
What is the InChIKey of 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is BVEURJJIZXGBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N12O2/c1-27-40-36(24-55(51-40)32-14-8-5-9-15-32)43(48-47-27)31-20-22-35(23-21-31)58-28(2)39-44(37-25-56(52-41(37)29(3)59)33-16-10-6-11-17-33)49-50-45(46(39)54-58)38-26-57(53-42(38)30(4)60)34-18-12-7-13-19-34/h5-26H,1-4H3.
What are the key properties of 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 786.86 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-acetyl-1-phenylpyrazol-4-yl)-3-methyl-2-[4-(7-methyl-2-phenylpyrazolo[3,4-d]pyridazin-4-yl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 139236291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).