3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C21H18ClN3O2 — CID 135620722

IUPAC3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3n[nH]c(-c4ccc(Cl)cc4)c32)cc1
InChIInChI=1S/C21H18ClN3O2/c1-2-11-27-16-9-5-13(6-10-16)17-12-18(26)23-21-19(17)20(24-25-21)14-3-7-15(22)8-4-14/h2-10,17H,1,11-12H2,(H2,23,24,25,26)
InChIKeyACAZZLVHUVINIS-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.77
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 135620722) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID135620722
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3n[nH]c(-c4ccc(Cl)cc4)c32)cc1
InChIInChI=1S/C21H18ClN3O2/c1-2-11-27-16-9-5-13(6-10-16)17-12-18(26)23-21-19(17)20(24-25-21)14-3-7-15(22)8-4-14/h2-10,17H,1,11-12H2,(H2,23,24,25,26)
InChIKeyACAZZLVHUVINIS-UHFFFAOYSA-N
XLogP4.77
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 135620722) is 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is C=CCOc1ccc(C2CC(=O)Nc3n[nH]c(-c4ccc(Cl)cc4)c32)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is ACAZZLVHUVINIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-2-11-27-16-9-5-13(6-10-16)17-12-18(26)23-21-19(17)20(24-25-21)14-3-7-15(22)8-4-14/h2-10,17H,1,11-12H2,(H2,23,24,25,26).
What are the key properties of 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 379.85 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-prop-2-enoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 135620722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).