[5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone

C20H14ClN3O2 — CID 25031496

IUPAC[5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1OCc1[nH]nc2ncccc12
InChIInChI=1S/C20H14ClN3O2/c21-14-8-9-18(16(11-14)19(25)13-5-2-1-3-6-13)26-12-17-15-7-4-10-22-20(15)24-23-17/h1-11H,12H2,(H,22,23,24)
InChIKeyHOAPAXWNEVOKAK-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.42
Rot. Bonds5

About [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone

[5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone (PubChem CID 25031496) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone
PubChem CID25031496
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name[5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1OCc1[nH]nc2ncccc12
InChIInChI=1S/C20H14ClN3O2/c21-14-8-9-18(16(11-14)19(25)13-5-2-1-3-6-13)26-12-17-15-7-4-10-22-20(15)24-23-17/h1-11H,12H2,(H,22,23,24)
InChIKeyHOAPAXWNEVOKAK-UHFFFAOYSA-N
XLogP4.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone (CID 25031496) is [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)ccc1OCc1[nH]nc2ncccc12.
What is the InChIKey of [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone?
The InChIKey is HOAPAXWNEVOKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c21-14-8-9-18(16(11-14)19(25)13-5-2-1-3-6-13)26-12-17-15-7-4-10-22-20(15)24-23-17/h1-11H,12H2,(H,22,23,24).
What are the key properties of [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone?
[5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone has a molecular weight of 363.80 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-phenylmethanone is sourced from PubChem (CID 25031496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).