4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile

C18H11ClN6 — CID 91171541

IUPAC4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccccc3Cl)nnc3[nH]nc(N)c23)cc1
InChIInChI=1S/C18H11ClN6/c19-13-4-2-1-3-12(13)16-14(11-7-5-10(9-20)6-8-11)15-17(21)23-25-18(15)24-22-16/h1-8H,(H3,21,23,24,25)
InChIKeyREFIMIGHWYMMPC-UHFFFAOYSA-N
MW346.78 g/mol
LogP3.79
Rot. Bonds2

About 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile

4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile (PubChem CID 91171541) has the molecular formula C18H11ClN6 and a molecular weight of 346.78 g/mol. Its IUPAC name is 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile
PubChem CID91171541
Molecular FormulaC18H11ClN6
Molecular Weight346.78 g/mol
Exact Mass346.07
IUPAC Name4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccccc3Cl)nnc3[nH]nc(N)c23)cc1
InChIInChI=1S/C18H11ClN6/c19-13-4-2-1-3-12(13)16-14(11-7-5-10(9-20)6-8-11)15-17(21)23-25-18(15)24-22-16/h1-8H,(H3,21,23,24,25)
InChIKeyREFIMIGHWYMMPC-UHFFFAOYSA-N
XLogP3.79
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.78
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-amino-4-phenyl-1H-pyrazolo[3,4-c]pyridazin-5-yl)benzonitrile
CID 67042503
4-[3-amino-4-(4-chlorophenyl)-2H-pyrazolo[3,4-c]pyridazin-5-yl]benzonitrile
CID 10291319
5-(2-chlorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-amine
CID 62830136
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzonitrile
CID 85470335
6-(2-chlorophenyl)pyridine-3-carbonitrile
CID 103579570
5-(2-chlorophenyl)-2H-triazole-4-carbonitrile
CID 82377911
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
5,6-bis(2-chlorophenyl)pyrazine-2,3-dicarbonitrile
CID 132588447
4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile
CID 102141885
4-[3-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phenyl]benzonitrile
CID 122656620
2-amino-4-(2,3-dichlorophenyl)-6-(4-fluorophenyl)-5-methylpyridine-3-carbonitrile
CID 5166897

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile?
The IUPAC name of 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile (CID 91171541) is 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile is N#Cc1ccc(-c2c(-c3ccccc3Cl)nnc3[nH]nc(N)c23)cc1.
What is the InChIKey of 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile?
The InChIKey is REFIMIGHWYMMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6/c19-13-4-2-1-3-12(13)16-14(11-7-5-10(9-20)6-8-11)15-17(21)23-25-18(15)24-22-16/h1-8H,(H3,21,23,24,25).
What are the key properties of 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile?
4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile has a molecular weight of 346.78 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(2-chlorophenyl)-1H-pyrazolo[3,4-c]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 91171541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).