[1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone

C20H23N3O2 — CID 5329795

IUPAC[1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone
SMILESCCn1ncc2c(OCCC(C)C)c(C(=O)c3ccccc3)cnc21
InChIInChI=1S/C20H23N3O2/c1-4-23-20-17(13-22-23)19(25-11-10-14(2)3)16(12-21-20)18(24)15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3
InChIKeyYPZGBORGXOFHCQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.11
Rot. Bonds7

About [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone

[1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone (PubChem CID 5329795) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone
PubChem CID5329795
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone
SMILESCCn1ncc2c(OCCC(C)C)c(C(=O)c3ccccc3)cnc21
InChIInChI=1S/C20H23N3O2/c1-4-23-20-17(13-22-23)19(25-11-10-14(2)3)16(12-21-20)18(24)15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3
InChIKeyYPZGBORGXOFHCQ-UHFFFAOYSA-N
XLogP4.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone?
The IUPAC name of [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone (CID 5329795) is [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone.
What is the SMILES notation for [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone?
The canonical SMILES for [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone is CCn1ncc2c(OCCC(C)C)c(C(=O)c3ccccc3)cnc21.
What is the InChIKey of [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone?
The InChIKey is YPZGBORGXOFHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-4-23-20-17(13-22-23)19(25-11-10-14(2)3)16(12-21-20)18(24)15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3.
What are the key properties of [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone?
[1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone has a molecular weight of 337.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone is sourced from PubChem (CID 5329795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).