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

C34H23N7 — CID 50906028

IUPAC3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESCc1ccc(-n2cc3c(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)nnc(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C34H23N7/c1-23-17-19-26(20-18-23)40-22-29-31(37-36-30(33(29)38-40)24-11-5-2-6-12-24)32-28(21-35)34(25-13-7-3-8-14-25)41(39-32)27-15-9-4-10-16-27/h2-20,22H,1H3
InChIKeyCLCZZNJPOJHCIM-UHFFFAOYSA-N
MW529.61 g/mol
LogP7.18
Rot. Bonds5

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

3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50906028) has the molecular formula C34H23N7 and a molecular weight of 529.61 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID50906028
Molecular FormulaC34H23N7
Molecular Weight529.61 g/mol
Exact Mass529.20
IUPAC Name3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESCc1ccc(-n2cc3c(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)nnc(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C34H23N7/c1-23-17-19-26(20-18-23)40-22-29-31(37-36-30(33(29)38-40)24-11-5-2-6-12-24)32-28(21-35)34(25-13-7-3-8-14-25)41(39-32)27-15-9-4-10-16-27/h2-20,22H,1H3
InChIKeyCLCZZNJPOJHCIM-UHFFFAOYSA-N
XLogP7.18
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile (CID 50906028) is 3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile is Cc1ccc(-n2cc3c(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)nnc(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is CLCZZNJPOJHCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N7/c1-23-17-19-26(20-18-23)40-22-29-31(37-36-30(33(29)38-40)24-11-5-2-6-12-24)32-28(21-35)34(25-13-7-3-8-14-25)41(39-32)27-15-9-4-10-16-27/h2-20,22H,1H3.
What are the key properties of 3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 529.61 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)-7-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50906028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).