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

C27H18ClN5O — CID 137189952

IUPAC2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one
SMILESO=c1[nH]nc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C27H18ClN5O/c28-19-11-13-20(14-12-19)33-16-22-25(30-31-27(34)26(22)32-33)21-15-29-24(18-9-5-2-6-10-18)23(21)17-7-3-1-4-8-17/h1-16,29H,(H,31,34)
InChIKeyMGBGMFOCBIJDLO-UHFFFAOYSA-N
MW463.93 g/mol
LogP6.09
Rot. Bonds4

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

2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 137189952) has the molecular formula C27H18ClN5O and a molecular weight of 463.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one
PubChem CID137189952
Molecular FormulaC27H18ClN5O
Molecular Weight463.93 g/mol
Exact Mass463.12
IUPAC Name2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one
SMILESO=c1[nH]nc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C27H18ClN5O/c28-19-11-13-20(14-12-19)33-16-22-25(30-31-27(34)26(22)32-33)21-15-29-24(18-9-5-2-6-10-18)23(21)17-7-3-1-4-8-17/h1-16,29H,(H,31,34)
InChIKeyMGBGMFOCBIJDLO-UHFFFAOYSA-N
XLogP6.09
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one (CID 137189952) is 2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one is O=c1[nH]nc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is MGBGMFOCBIJDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN5O/c28-19-11-13-20(14-12-19)33-16-22-25(30-31-27(34)26(22)32-33)21-15-29-24(18-9-5-2-6-10-18)23(21)17-7-3-1-4-8-17/h1-16,29H,(H,31,34).
What are the key properties of 2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one?
2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 463.93 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 137189952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).