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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).