[1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone

C20H17ClN6O — CID 167809837

IUPAC[1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone
SMILESO=C(c1cnc2c(cnn2Cc2cccc(Cl)c2)c1)N1CCCc2[nH]ncc21
InChIInChI=1S/C20H17ClN6O/c21-16-4-1-3-13(7-16)12-27-19-14(10-24-27)8-15(9-22-19)20(28)26-6-2-5-17-18(26)11-23-25-17/h1,3-4,7-11H,2,5-6,12H2,(H,23,25)
InChIKeyQAZOZVQOWVEHTN-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.45
Rot. Bonds3

About [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone

[1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone (PubChem CID 167809837) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone
PubChem CID167809837
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC Name[1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone
SMILESO=C(c1cnc2c(cnn2Cc2cccc(Cl)c2)c1)N1CCCc2[nH]ncc21
InChIInChI=1S/C20H17ClN6O/c21-16-4-1-3-13(7-16)12-27-19-14(10-24-27)8-15(9-22-19)20(28)26-6-2-5-17-18(26)11-23-25-17/h1,3-4,7-11H,2,5-6,12H2,(H,23,25)
InChIKeyQAZOZVQOWVEHTN-UHFFFAOYSA-N
XLogP3.45
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone?
The IUPAC name of [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone (CID 167809837) is [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone is O=C(c1cnc2c(cnn2Cc2cccc(Cl)c2)c1)N1CCCc2[nH]ncc21.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone?
The InChIKey is QAZOZVQOWVEHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c21-16-4-1-3-13(7-16)12-27-19-14(10-24-27)8-15(9-22-19)20(28)26-6-2-5-17-18(26)11-23-25-17/h1,3-4,7-11H,2,5-6,12H2,(H,23,25).
What are the key properties of [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone?
[1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone has a molecular weight of 392.85 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone is sourced from PubChem (CID 167809837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).