4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one

C27H19N5O — CID 137189946

IUPAC4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
SMILESO=c1[nH]nc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccccc3)nc12
InChIInChI=1S/C27H19N5O/c33-27-26-22(17-32(31-26)20-14-8-3-9-15-20)25(29-30-27)21-16-28-24(19-12-6-2-7-13-19)23(21)18-10-4-1-5-11-18/h1-17,28H,(H,30,33)
InChIKeyIYYCUVORCTVISW-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.44
Rot. Bonds4

About 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one

4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 137189946) has the molecular formula C27H19N5O and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
PubChem CID137189946
Molecular FormulaC27H19N5O
Molecular Weight429.48 g/mol
Exact Mass429.16
IUPAC Name4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
SMILESO=c1[nH]nc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccccc3)nc12
InChIInChI=1S/C27H19N5O/c33-27-26-22(17-32(31-26)20-14-8-3-9-15-20)25(29-30-27)21-16-28-24(19-12-6-2-7-13-19)23(21)18-10-4-1-5-11-18/h1-17,28H,(H,30,33)
InChIKeyIYYCUVORCTVISW-UHFFFAOYSA-N
XLogP5.44
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135449325
N'-((E,2E)-2-Methyl-3-phenyl-2-propenylidene)-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6869472
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
US10022354, Example 69
CID 121279703
3-(1-ME-1H-Pyrrol-2-YL)-N'-(3-PH-2-propenylidene)-1H-pyrazole-5-carbohydrazide
CID 6900541
5-(1~{h}-Indol-3-Ylmethyl)-1-Methyl-~{n}-(Naphthalen-1-Ylmethyl)-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridine-3-Carboxamide
CID 118933302
3-isopropyl-N'-[(2-methyl-1H-indol-3-yl)methylene]-1H-pyrazole-5-carbohydrazide
CID 135505314
N'-[(E)-1H-indol-3-ylmethylidene]-1H-pyrazole-3-carbohydrazide
CID 135510250
(E)-N'-((1H-indol-3-yl)methylene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 135642422
N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1H-indole-3-carboxamide
CID 6875058
(2-((1H-indazol-6-yl)methylamino)phenyl)(6-methyl-1H-indol-3-yl)methanone
CID 11257497
N-benzyl-3-[(4-methyl-3-pyridin-4-yl-1H-pyrazol-5-yl)methylamino]benzamide
CID 11502159

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one (CID 137189946) is 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one is O=c1[nH]nc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccccc3)nc12.
What is the InChIKey of 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is IYYCUVORCTVISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O/c33-27-26-22(17-32(31-26)20-14-8-3-9-15-20)25(29-30-27)21-16-28-24(19-12-6-2-7-13-19)23(21)18-10-4-1-5-11-18/h1-17,28H,(H,30,33).
What are the key properties of 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?
4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 429.48 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 137189946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).