3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile

C19H21N7O — CID 174266714

IUPAC3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C#N)cc3O)c3cnn(C)c23)C1
InChIInChI=1S/C19H21N7O/c1-25-7-3-4-13(11-25)22-19-18-15(10-21-26(18)2)17(23-24-19)14-6-5-12(9-20)8-16(14)27/h5-6,8,10,13,27H,3-4,7,11H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyRHZWFCYZDFTTNZ-CYBMUJFWSA-N
MW363.43 g/mol
LogP2.11
Rot. Bonds3

About 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile

3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile (PubChem CID 174266714) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
PubChem CID174266714
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C#N)cc3O)c3cnn(C)c23)C1
InChIInChI=1S/C19H21N7O/c1-25-7-3-4-13(11-25)22-19-18-15(10-21-26(18)2)17(23-24-19)14-6-5-12(9-20)8-16(14)27/h5-6,8,10,13,27H,3-4,7,11H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyRHZWFCYZDFTTNZ-CYBMUJFWSA-N
XLogP2.11
TPSA102.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile?
The IUPAC name of 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile (CID 174266714) is 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile is CN1CCC[C@@H](Nc2nnc(-c3ccc(C#N)cc3O)c3cnn(C)c23)C1.
What is the InChIKey of 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile?
The InChIKey is RHZWFCYZDFTTNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N7O/c1-25-7-3-4-13(11-25)22-19-18-15(10-21-26(18)2)17(23-24-19)14-6-5-12(9-20)8-16(14)27/h5-6,8,10,13,27H,3-4,7,11H2,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile?
3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile has a molecular weight of 363.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 174266714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).