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

C27H16ClN7O — CID 50905154

IUPAC3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2n[nH]c(=O)c3nn(-c4ccc(Cl)cc4)cc23)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H16ClN7O/c28-18-11-13-19(14-12-18)34-16-22-23(30-31-27(36)25(22)32-34)24-21(15-29)26(17-7-3-1-4-8-17)35(33-24)20-9-5-2-6-10-20/h1-14,16H,(H,31,36)
InChIKeyHXIJGTJGJFLYKG-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.15
Rot. Bonds4

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

3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50905154) has the molecular formula C27H16ClN7O and a molecular weight of 489.93 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID50905154
Molecular FormulaC27H16ClN7O
Molecular Weight489.93 g/mol
Exact Mass489.11
IUPAC Name3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2n[nH]c(=O)c3nn(-c4ccc(Cl)cc4)cc23)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H16ClN7O/c28-18-11-13-19(14-12-18)34-16-22-23(30-31-27(36)25(22)32-34)24-21(15-29)26(17-7-3-1-4-8-17)35(33-24)20-9-5-2-6-10-20/h1-14,16H,(H,31,36)
InChIKeyHXIJGTJGJFLYKG-UHFFFAOYSA-N
XLogP5.15
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-chlorophenyl)-4-cyano-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 44582191
Tetrahydro-benzodipyrazole deriv. 7k
CID 135403027
1-[4-[4-Benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277744
(E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 45277903
3-(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenylpyrazole-4-carbonitrile
CID 50905153
1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide
CID 50905391
3-[3-Benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
CID 50906232
4-(4,5-diphenyl-1H-pyrrol-3-yl)-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
CID 137189946
2-(4-chlorophenyl)-4-(4,5-diphenyl-1H-pyrrol-3-yl)-6H-pyrazolo[3,4-d]pyridazin-7-one
CID 137189952
(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanehydrazide
CID 16743117
N'-[(2E)-4-(4-chlorophenyl)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxobutanoyl]benzohydrazide
CID 16743283
(E)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 44569521

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile (CID 50905154) is 3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile is N#Cc1c(-c2n[nH]c(=O)c3nn(-c4ccc(Cl)cc4)cc23)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is HXIJGTJGJFLYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClN7O/c28-18-11-13-19(14-12-18)34-16-22-23(30-31-27(36)25(22)32-34)24-21(15-29)26(17-7-3-1-4-8-17)35(33-24)20-9-5-2-6-10-20/h1-14,16H,(H,31,36).
What are the key properties of 3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?
3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 489.93 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50905154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).