3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile

C39H27N5O — CID 174625032

IUPAC3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nccc2-c2nn(-c3cccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)ccc2=O)c1
InChIInChI=1S/C39H27N5O/c40-28-29-12-10-21-35(26-29)44-36(22-24-41-44)38-37(45)23-25-43(42-38)34-20-11-19-33(27-34)39(30-13-4-1-5-14-30,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-27H
InChIKeyMQJAUMGSZMAQBC-UHFFFAOYSA-N
MW581.68 g/mol
LogP7.34
Rot. Bonds7

About 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile

3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile (PubChem CID 174625032) has the molecular formula C39H27N5O and a molecular weight of 581.68 g/mol. Its IUPAC name is 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile
PubChem CID174625032
Molecular FormulaC39H27N5O
Molecular Weight581.68 g/mol
Exact Mass581.22
IUPAC Name3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nccc2-c2nn(-c3cccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)ccc2=O)c1
InChIInChI=1S/C39H27N5O/c40-28-29-12-10-21-35(26-29)44-36(22-24-41-44)38-37(45)23-25-43(42-38)34-20-11-19-33(27-34)39(30-13-4-1-5-14-30,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-27H
InChIKeyMQJAUMGSZMAQBC-UHFFFAOYSA-N
XLogP7.34
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile
CID 46220258
4-[5-[4-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazin-3-yl]pyrazol-1-yl]benzonitrile
CID 59370146
3-[2-(3-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 66710696
3-[2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436228
3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one
CID 46219190
3-[2-(3-aminophenyl)pyrazol-3-yl]-1-(3-fluorophenyl)pyridazin-4-one
CID 70226809
3-[2-(3-fluorophenyl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one
CID 141272838
1-(2-chloro-4-pyridinyl)-3-[2-(2-chloro-4-pyridinyl)pyrazol-3-yl]pyridazin-4-one
CID 46872143
3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072397
3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one
CID 59370102
3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid
CID 91035591

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile (CID 174625032) is 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile is N#Cc1cccc(-n2nccc2-c2nn(-c3cccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)ccc2=O)c1.
What is the InChIKey of 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is MQJAUMGSZMAQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5O/c40-28-29-12-10-21-35(26-29)44-36(22-24-41-44)38-37(45)23-25-43(42-38)34-20-11-19-33(27-34)39(30-13-4-1-5-14-30,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-27H.
What are the key properties of 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile?
3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 581.68 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 174625032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).