3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile

C18H12N6 — CID 67042503

IUPAC3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2nnc3[nH]nc(N)c3c2-c2ccccc2)c1
InChIInChI=1S/C18H12N6/c19-10-11-5-4-8-13(9-11)16-14(12-6-2-1-3-7-12)15-17(20)22-24-18(15)23-21-16/h1-9H,(H3,20,22,23,24)
InChIKeyTXXVFAPDJYIMHK-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.14
Rot. Bonds2

About 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile

3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile (PubChem CID 67042503) has the molecular formula C18H12N6 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile
PubChem CID67042503
Molecular FormulaC18H12N6
Molecular Weight312.34 g/mol
Exact Mass312.11
IUPAC Name3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2nnc3[nH]nc(N)c3c2-c2ccccc2)c1
InChIInChI=1S/C18H12N6/c19-10-11-5-4-8-13(9-11)16-14(12-6-2-1-3-7-12)15-17(20)22-24-18(15)23-21-16/h1-9H,(H3,20,22,23,24)
InChIKeyTXXVFAPDJYIMHK-UHFFFAOYSA-N
XLogP3.14
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-amine
CID 85068677
4-(3-fluorophenyl)-5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-amine
CID 59735098
3-(3-amino-5-phenyl-2H-pyrazolo[3,4-c]pyridazin-4-yl)benzonitrile
CID 10267667
4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile
CID 91171541
4-(3-fluorophenyl)-5-(3-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridazin-3-amine
CID 85068853
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
3-(5,6-diphenylpyrazin-2-yl)benzonitrile
CID 66672885
3-(7,9,10-triphenylfluoranthen-8-yl)benzonitrile
CID 166868424
bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)
CID 46243645
3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile
CID 147109877
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
CID 153355113

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile?
The IUPAC name of 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile (CID 67042503) is 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile.
What is the SMILES notation for 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile?
The canonical SMILES for 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile is N#Cc1cccc(-c2nnc3[nH]nc(N)c3c2-c2ccccc2)c1.
What is the InChIKey of 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile?
The InChIKey is TXXVFAPDJYIMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6/c19-10-11-5-4-8-13(9-11)16-14(12-6-2-1-3-7-12)15-17(20)22-24-18(15)23-21-16/h1-9H,(H3,20,22,23,24).
What are the key properties of 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile?
3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile has a molecular weight of 312.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile is sourced from PubChem (CID 67042503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).