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

C33H21N7 — CID 50906026

IUPAC3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2nnc(-c3ccccc3)c3nn(-c4ccccc4)cc23)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H21N7/c34-21-27-31(38-40(26-19-11-4-12-20-26)33(27)24-15-7-2-8-16-24)30-28-22-39(25-17-9-3-10-18-25)37-32(28)29(35-36-30)23-13-5-1-6-14-23/h1-20,22H
InChIKeyBZRCFDYVCQYRNJ-UHFFFAOYSA-N
MW515.58 g/mol
LogP6.87
Rot. Bonds5

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

3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50906026) has the molecular formula C33H21N7 and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID50906026
Molecular FormulaC33H21N7
Molecular Weight515.58 g/mol
Exact Mass515.19
IUPAC Name3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2nnc(-c3ccccc3)c3nn(-c4ccccc4)cc23)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H21N7/c34-21-27-31(38-40(26-19-11-4-12-20-26)33(27)24-15-7-2-8-16-24)30-28-22-39(25-17-9-3-10-18-25)37-32(28)29(35-36-30)23-13-5-1-6-14-23/h1-20,22H
InChIKeyBZRCFDYVCQYRNJ-UHFFFAOYSA-N
XLogP6.87
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile (CID 50906026) is 3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile is N#Cc1c(-c2nnc(-c3ccccc3)c3nn(-c4ccccc4)cc23)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is BZRCFDYVCQYRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N7/c34-21-27-31(38-40(26-19-11-4-12-20-26)33(27)24-15-7-2-8-16-24)30-28-22-39(25-17-9-3-10-18-25)37-32(28)29(35-36-30)23-13-5-1-6-14-23/h1-20,22H.
What are the key properties of 3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 515.58 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-diphenylpyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50906026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).