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

C20H18ClN3O2 — CID 135413613

IUPAC3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCCOc1ccccc1C1CC(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C20H18ClN3O2/c1-2-26-16-6-4-3-5-14(16)15-11-17(25)22-20-18(15)19(23-24-20)12-7-9-13(21)10-8-12/h3-10,15H,2,11H2,1H3,(H2,22,23,24,25)
InChIKeyLDJJJGHZLJIWLQ-UHFFFAOYSA-N
MW367.84 g/mol
LogP4.60
Rot. Bonds4

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

3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 135413613) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID135413613
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCCOc1ccccc1C1CC(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C20H18ClN3O2/c1-2-26-16-6-4-3-5-14(16)15-11-17(25)22-20-18(15)19(23-24-20)12-7-9-13(21)10-8-12/h3-10,15H,2,11H2,1H3,(H2,22,23,24,25)
InChIKeyLDJJJGHZLJIWLQ-UHFFFAOYSA-N
XLogP4.60
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 135413613) is 3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is CCOc1ccccc1C1CC(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is LDJJJGHZLJIWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-2-26-16-6-4-3-5-14(16)15-11-17(25)22-20-18(15)19(23-24-20)12-7-9-13(21)10-8-12/h3-10,15H,2,11H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 367.84 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 135413613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).