3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C23H21N7O2 — CID 177247960

About 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247960) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177247960
• Molecular Formula: C23H21N7O2
• Molecular Weight: 427.47 g/mol
• Exact Mass: 427.18
• IUPAC Name: 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c(=O)n(C)[nH]c12
• InChI: InChI=1S/C23H21N7O2/c1-13-7-15(5-4-6-24)8-14(2)18(13)32-19-16-17(20(31)30(3)29-16)26-21(27-19)28-23-9-22(10-23,11-23)12-25/h4-5,7-8,29H,9-11H2,1-3H3,(H,26,27,28)/b5-4+
• InChIKey: RETCBSRYQDPXNC-SNAWJCMRSA-N
• XLogP: 3.46
• TPSA: 132.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247960) is 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c(=O)n(C)[nH]c12.

What is the InChIKey of 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is RETCBSRYQDPXNC-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-13-7-15(5-4-6-24)8-14(2)18(13)32-19-16-17(20(31)30(3)29-16)26-21(27-19)28-23-9-22(10-23,11-23)12-25/h4-5,7-8,29H,9-11H2,1-3H3,(H,26,27,28)/b5-4+.

What are the key properties of 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 427.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).