3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C17H20N4O — CID 169412868

IUPAC3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1[nH]nc2c1C(c1ccc(N3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/C17H20N4O/c1-11-16-14(10-15(22)18-17(16)20-19-11)12-4-6-13(7-5-12)21-8-2-3-9-21/h4-7,14H,2-3,8-10H2,1H3,(H2,18,19,20,22)
InChIKeyKIKOUOAZFSCEFT-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.79
Rot. Bonds2

About 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 169412868) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID169412868
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1[nH]nc2c1C(c1ccc(N3CCCC3)cc1)CC(=O)N2
InChIInChI=1S/C17H20N4O/c1-11-16-14(10-15(22)18-17(16)20-19-11)12-4-6-13(7-5-12)21-8-2-3-9-21/h4-7,14H,2-3,8-10H2,1H3,(H2,18,19,20,22)
InChIKeyKIKOUOAZFSCEFT-UHFFFAOYSA-N
XLogP2.79
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 169412868) is 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is Cc1[nH]nc2c1C(c1ccc(N3CCCC3)cc1)CC(=O)N2.
What is the InChIKey of 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is KIKOUOAZFSCEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-11-16-14(10-15(22)18-17(16)20-19-11)12-4-6-13(7-5-12)21-8-2-3-9-21/h4-7,14H,2-3,8-10H2,1H3,(H2,18,19,20,22).
What are the key properties of 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 296.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 169412868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).