3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile

C27H17N7O — CID 50905153

IUPAC3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2n[nH]c(=O)c3nn(-c4ccccc4)cc23)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H17N7O/c28-16-21-24(32-34(20-14-8-3-9-15-20)26(21)18-10-4-1-5-11-18)23-22-17-33(19-12-6-2-7-13-19)31-25(22)27(35)30-29-23/h1-15,17H,(H,30,35)
InChIKeyMKBAVTBADROAFL-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.50
Rot. Bonds4

About 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile

3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50905153) has the molecular formula C27H17N7O and a molecular weight of 455.48 g/mol. Its IUPAC name is 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID50905153
Molecular FormulaC27H17N7O
Molecular Weight455.48 g/mol
Exact Mass455.15
IUPAC Name3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2n[nH]c(=O)c3nn(-c4ccccc4)cc23)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H17N7O/c28-16-21-24(32-34(20-14-8-3-9-15-20)26(21)18-10-4-1-5-11-18)23-22-17-33(19-12-6-2-7-13-19)31-25(22)27(35)30-29-23/h1-15,17H,(H,30,35)
InChIKeyMKBAVTBADROAFL-UHFFFAOYSA-N
XLogP4.50
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile (CID 50905153) is 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile is N#Cc1c(-c2n[nH]c(=O)c3nn(-c4ccccc4)cc23)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is MKBAVTBADROAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N7O/c28-16-21-24(32-34(20-14-8-3-9-15-20)26(21)18-10-4-1-5-11-18)23-22-17-33(19-12-6-2-7-13-19)31-25(22)27(35)30-29-23/h1-15,17H,(H,30,35).
What are the key properties of 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile?
3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 455.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50905153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).