3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile

C44H28N10 — CID 50905811

IUPAC3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESCc1ccc(-n2cc3c(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)nnc(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)c3n2)cc1
InChIInChI=1S/C44H28N10/c1-29-22-24-32(25-23-29)52-28-37-38(39-35(26-45)43(30-14-6-2-7-15-30)53(50-39)33-18-10-4-11-19-33)47-48-42(41(37)49-52)40-36(27-46)44(31-16-8-3-9-17-31)54(51-40)34-20-12-5-13-21-34/h2-25,28H,1H3
InChIKeyQHIFNBAKRRDPMX-UHFFFAOYSA-N
MW696.78 g/mol
LogP8.91
Rot. Bonds7

About 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile

3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50905811) has the molecular formula C44H28N10 and a molecular weight of 696.78 g/mol. Its IUPAC name is 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID50905811
Molecular FormulaC44H28N10
Molecular Weight696.78 g/mol
Exact Mass696.25
IUPAC Name3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESCc1ccc(-n2cc3c(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)nnc(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)c3n2)cc1
InChIInChI=1S/C44H28N10/c1-29-22-24-32(25-23-29)52-28-37-38(39-35(26-45)43(30-14-6-2-7-15-30)53(50-39)33-18-10-4-11-19-33)47-48-42(41(37)49-52)40-36(27-46)44(31-16-8-3-9-17-31)54(51-40)34-20-12-5-13-21-34/h2-25,28H,1H3
InChIKeyQHIFNBAKRRDPMX-UHFFFAOYSA-N
XLogP8.91
TPSA126.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile with MolForge

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Related Compounds

1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile
CID 71739778
1,5-diphenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile
CID 71739777
2,4,7-triphenylpyrazolo[4,3-c]pyridine-6-carbonitrile
CID 13016006
3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
CID 46895540
2-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-3-methyl-5,6-diphenylimidazo[2,1-b][1,3]thiazole
CID 102291064
3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
CID 46895785
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
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
5-methyl-2-(4-methylphenyl)-3-phenylindazole
CID 177414447
4-(4-methylphenyl)selanyl-1,3,5-triphenylpyrazole
CID 146162067
1-(4-fluorophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 163213042
1-(4-methoxyphenyl)-3,5-bis(4-methylphenyl)-4-phenylpyrazole
CID 56589754

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 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) is 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile is Cc1ccc(-n2cc3c(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)nnc(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)c3n2)cc1.
What is the InChIKey of 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is QHIFNBAKRRDPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N10/c1-29-22-24-32(25-23-29)52-28-37-38(39-35(26-45)43(30-14-6-2-7-15-30)53(50-39)33-18-10-4-11-19-33)47-48-42(41(37)49-52)40-36(27-46)44(31-16-8-3-9-17-31)54(51-40)34-20-12-5-13-21-34/h2-25,28H,1H3.
What are the key properties of 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 696.78 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50905811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).